ChemicalBook--->CAS DataBase List--->1642-81-5

1642-81-5

1642-81-5 Structure

1642-81-5 Structure
IdentificationMore
[Name]

4-(Chloromethyl)benzoic acid
[CAS]

1642-81-5
[Synonyms]

4-CARBOXYBENZYL CHLORIDE
AKOS BBS-00004025
alpa-Chloro-p-toluic acid
ALPHA-CHLORO-4-TOLUIC ACID
ALPHA-CHLORO-O-TOLUNITRILE
ALPHA-CHLORO-P-TOLUIC ACID
ALPHA-CHLORO-P-TOLUYLIC ACID
P-(CHLOROMETHYL)BENZOIC ACID
RARECHEM AL BO 0358
Benzoic acid, 4-(chloromethyl)-
-Chloro-p-toluicacid
4-Chloromethhhylbenzoic acid
p-Chloromethylbenzoic Acid 4-Chloromethylbenzoic Acid
P-(Chloromethyl)benzoic
à-chloro-p-toluic acid
4-Chloro-p-toluic acid
p-Carboxbenzyl chloride
4-(CHLOROMETHYL)BENZOIC ACID 95+%
α-Chloro-p-toluic acid, α-Chloro-p-toluylic acid
[EINECS(EC#)]

216-697-1
[Molecular Formula]

C8H7ClO2
[MDL Number]

MFCD00002568
[Molecular Weight]

170.59
[MOL File]

1642-81-5.mol
Chemical PropertiesBack Directory
[Appearance]

White to slightly yellow crystalline powder
[Melting point ]

201-202 °C(lit.)
[Boiling point ]

201-203 °C
[density ]

1.315±0.06 g/cm3(Predicted)
[storage temp. ]

2-8°C
[solubility ]

Chloroform (Slightly), Methanol (Slightly)
[form ]

Crystalline Powder
[pka]

4.11±0.10(Predicted)
[color ]

White to slightly yellow
[Sensitive ]

Moisture Sensitive
[BRN ]

1907970
[InChI]

InChI=1S/C8H7ClO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11)
[InChIKey]

OITNBJHJJGMFBN-UHFFFAOYSA-N
[SMILES]

C(O)(=O)C1=CC=C(CCl)C=C1
[CAS DataBase Reference]

1642-81-5(CAS DataBase Reference)
[NIST Chemistry Reference]

4-(Chloromethyl)benzoic acid(1642-81-5)
Safety DataBack Directory
[Symbol(GHS) ]

Corrosion (GHS05)Health Hazard (GHS08)
GHS05,GHS08
[Signal word ]

Danger
[Hazard statements ]

H314-H334
[Precautionary statements ]

P260-P280-P284-P303+P361+P353-P304+P340+P310-P305+P351+P338
[Hazard Codes ]

C
[Risk Statements ]

R34:Causes burns.
R42/43:May cause sensitization by inhalation and skin contact .
R36:Irritating to the eyes.
[Safety Statements ]

S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) .
S22:Do not breathe dust .
S27:Take off immediately all contaminated clothing .
[RIDADR ]

UN 3261 8/PG 2
[WGK Germany ]

3
[F ]

19
[HazardClass ]

8
[PackingGroup ]

III
[HS Code ]

29163990
[Storage Class]

8A - Combustible corrosive hazardous materials
[Hazard Classifications]

Eye Dam. 1
Resp. Sens. 1
Skin Corr. 1B
Raw materials And Preparation ProductsBack Directory
[Raw materials]

p-Xylene-->p-Toluic acid-->Cobalt naphthenate-->NXYIECYJINSHGC-UHFFFAOYSA-N-->Silver nitrate-->Acetonitrile
[Preparation Products]

4-(Aminomethyl)benzoic acid-->4-(Chloromethyl)benzyl alcohol 99-->4-(4-Methylpiperazin-1-ylmethyl)benzoic acid-->4-(ChloroMethyl)-N-cyclopropylbenzaMide-->4-(chloromethyl)-3-nitrobenzoic acid-->4-(Chloromethyl)phenyl isocyanate-->4-Diethylaminomethyl-benzoic acid-->4-[(1,3-Benzothiazol-2-ylthio)methyl]benzoic acid-->4-[(Phenylthio)methyl]benzoic acid
Hazard InformationBack Directory
[Chemical Properties]

White to slightly yellow crystalline powder
[Uses]

4-(Chloromethyl)benzoic acid was used for the synthesis of dihydroxy stilbene derivatives.
[Synthesis]

NXYIECYJINSHGC-UHFFFAOYSA-N

258278-55-6

4-(Chloromethyl)benzoic acid

1642-81-5

Example 1: Synthesis of 4-nitro-oxo-methyl-benzoic acid (I) a) Nitration of 4-chloromethyl-benzoic acid (III) 49.29 kg of 4-chloromethyl-benzoic acid (III) was dissolved in 92.9 L of acetonitrile and stirred for 20 minutes while a slow stream of nitrogen was passed. Subsequently, 93 mL of sulfuric acid was added and stirring was continued for 15 minutes. Under the same operating conditions, 13.65 kg of silver nitrate was slowly added. The reactor was protected from light and the reaction mixture was stirred for 15 minutes. After that, the mixture was heated to reflux for 7 hours and 15 minutes. After completion of the reaction, it was cooled to 20°C-25°C. b) Post-treatment 37.2 L of dimethylformamide (DMF) was added and stirred for 30 min, maintaining the temperature between 20°C-25°C. The silver salt was separated by filtration under nitrogen pressure through a filter pre-washed with 11 L of water and containing 9 kg of filter media. The filter cake was washed with 28 L DMF in three passes. The solid waste was washed twice with 9.3 L DMF. The cellulose in the filter was removed and washed with DMF until clarified, then rinsed with water. c) Precipitation and purification The liquid phase was combined and stabilized at a temperature between 20°C and 25°C. Slowly add 1486 L of water over a period of 1 hour, maintaining the temperature between 20°C-25°C. Continue stirring for 1 hour, maintaining the same temperature range. The precipitate was separated by filtration and the filter cake was washed with water until the pH of the eluate was similar to that of water. Finally, the filter cake was washed with 18.6 L of ethanol. The wet solid was dried under vacuum at not more than 40 °C until the moisture content (KF method) was ≤ 0.2%. 9.68 kg of 4-nitro-oxo-methyl-benzoic acid (I) was obtained in 90.2% yield, 99.35% HPLC purity, and 0.23% (IV).

[References]

[1] Patent: WO2011/58162, 2011, A1. Location in patent: Page/Page column 7-8
Spectrum DetailBack Directory
[Spectrum Detail]

4-(Chloromethyl)benzoic acid(1642-81-5)MS
4-(Chloromethyl)benzoic acid(1642-81-5)1HNMR
4-(Chloromethyl)benzoic acid(1642-81-5)13CNMR
4-(Chloromethyl)benzoic acid(1642-81-5)IR1
4-(Chloromethyl)benzoic acid(1642-81-5)IR2
4-(Chloromethyl)benzoic acid(1642-81-5)Raman
Well-known Reagent Company Product InformationBack Directory
[Acros Organics]

4-(Chloromethyl)benzoicacid,98%(1642-81-5)
[Alfa Aesar]

4-(Chloromethyl)benzoic acid, 96%(1642-81-5)
[Sigma Aldrich]

1642-81-5(sigmaaldrich)
[TCI AMERICA]

4-(Chloromethyl)benzoic Acid,>98.0%(GC)(T)(1642-81-5)
1642-81-5 suppliers list
Company Name: changzhoubaotuobiochemical&pharm、LTD.  Gold
Telephone: 0519-13912326059 13912326059
Website: https://www.czbtchem.com
Company Name: Anhui Enbang Biological Technology Co., Ltd.  Gold
Telephone: 0551-68936860-8515 15357955825
Website: https://www.chemicalbook.com/ShowSupplierProductsList20065/0_EN.htm
Company Name: Weifang Weimeng Chemical Co., Ltd.  Gold
Telephone: QQ 1340191485 15105445095
Website: http://www.weimengchem.com/
Company Name: Suqian Gaosai Biomedical Technology Co., Ltd  Gold
Telephone: 15250728346
Website: https://www.chemicalbook.com/ShowSupplierProductsList664074/0_EN.htm
Company Name: Shandong Elito Biotechnology Co., Ltd  Gold
Telephone: 0539-18853986-090 13053958157
Website: http://www.elitochem.com.cn
Company Name: Nanjing hongshenghuo Biotechnology Co., Ltd  Gold
Telephone: 025-58311670 18020159086
Website:
Company Name: Jiangsu Greature Bio-Medicine Co., Ltd.  Gold
Telephone: 0512-85557988 18662338937
Website: http://www.greature.cn
Company Name: J & K SCIENTIFIC LTD.  
Telephone: 18210857532 18210857532
Website: https://www.jkchemical.com
Company Name: Meryer (Shanghai) Chemical Technology Co., Ltd.  
Telephone: 4006356688 18621169109
Website: www.x-labseek.com/
Company Name: future industrial shanghai co., ltd  
Telephone: 400-0066400 13621662912
Website: http://www.jonln.com
Company Name: Alfa Aesar  
Telephone: 400-6106006
Website: http://chemicals.thermofisher.cn
Company Name: TCI (Shanghai) Development Co., Ltd.  
Telephone: 021-67121386
Website: https://www.tcichemicals.com/CN/zh/
Company Name: ShangHai DEMO Chemical Co.,Ltd  
Telephone: 400-021-7337 2355568890
Website: www.demochem.com
Company Name: Beijing dtftchem Technology Co., Ltd.  
Telephone: 010-60275820 13031183356
Website: www.dtfchem.com
Company Name: BeiJing Hwrk Chemicals Limted  
Telephone: 0757-86329057 18934348241
Website: www.hwrkchemical.com/
Company Name: Energy Chemical  
Telephone: 400-0056266
Website: www.energy-chemical.com
Company Name: Capot Chemical Co., Ltd  
Telephone: +86 (0) 571 85 58 67 18
Website: www.capotchem.com
Company Name: Beijing Ouhe Technology Co., Ltd  
Telephone: 13552068683 13522913783
Website: www.ouhetech.cn/
Tags:1642-81-5 Related Product Information
499-06-9 99-94-5 1592-20-7 939-99-1 5437-38-7 59-30-3 937-14-4 99-04-7 3113-71-1 6232-88-8 118-90-1 876-08-4 107-30-2 75-45-6 1204-28-0 7377-26-6 1642-81-5