| Identification | More | [Name]
3-(Chloromethyl)benzoic acid | [CAS]
31719-77-4 | [Synonyms]
3-(CHLOROMETHYL)BENZOIC ACID
ALPHA-CHLORO-M-TOLUIC ACID
3-(Chloromethyl)Benzoic
α-chloro-m-toluic acid
3-(CHLOROMETHYL) BENZOIC ACID 98%
m-Chloromethylbenzoic acid | [EINECS(EC#)]
627-977-1 | [Molecular Formula]
C8H7ClO2 | [MDL Number]
MFCD00191922 | [Molecular Weight]
170.59 | [MOL File]
31719-77-4.mol |
| Chemical Properties | Back Directory | [Melting point ]
136-138 °C (lit.) | [Boiling point ]
327.2±25.0 °C(Predicted) | [density ]
1.315±0.06 g/cm3(Predicted) | [storage temp. ]
Inert atmosphere,2-8°C | [solubility ]
methanol: 20 mg/mL, clear
| [form ]
solid | [pka]
4.09±0.10(Predicted) | [color ]
White | [BRN ]
637114 | [InChI]
1S/C8H7ClO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5H2,(H,10,11) | [InChIKey]
PBSUMBYSVFTMNG-UHFFFAOYSA-N | [SMILES]
OC(=O)c1cccc(CCl)c1 | [CAS DataBase Reference]
31719-77-4(CAS DataBase Reference) |
| Safety Data | Back Directory | [Hazard Codes ]
Xi,C | [Risk Statements ]
R36/37/38:Irritating to eyes, respiratory system and skin .
R34:Causes burns.
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed . | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36:Wear suitable protective clothing .
S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection . | [RIDADR ]
UN 2811 6.1/PG 3
| [WGK Germany ]
3
| [F ]
19 | [HazardClass ]
8 | [PackingGroup ]
Ⅱ | [HS Code ]
2916399090 | [Storage Class]
8A - Combustible corrosive hazardous materials | [Hazard Classifications]
Acute Tox. 4 Oral
Skin Corr. 1B |
| Hazard Information | Back Directory | [Uses]
3-(Chloromethyl)benzoic acid is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff fields. | [General Description]
3-(Chloromethyl)benzoic acid (m-Chloromethylbenzoic acid) is a meta-substituted benzoic acid derivative. Correlations between Hammett substituent constants and calculated dipole moments and molecular transform and normalized molecular moment structure indices for m-chloromethylbenzoic acid was investigated. Hammett constants were observed to be linearly related only to the normalized charge moment index. | [Synthesis]
The general procedure for the synthesis of 3-(chloromethyl)benzoic acid from formaldehyde and benzoyl chloride was as follows: 50 mL of chloroform and 20 mL of carbon tetrachloride were added to an autoclave. Subsequently, 0.1 mol of benzoyl chloride, 0.13 mol of paraformaldehyde and 0.02 mol of anhydrous manganese dichloride were added to it and nitrogen was charged to a pressure of 0.5 MPa. The reaction mixture was allowed to react at a constant temperature of 40-50 °C for 12 h. After the reaction was completed, the mixture was cooled down to a temperature of 0.5 °C. The reaction was carried out at a temperature of 0.5 °C. Upon completion of the reaction, the mixture was cooled to room temperature and the nitrogen was slowly released. The reaction solution was poured into 100 mL of ice water, stirred for 0.5 h, and left to stratify. The organic layer was concentrated under reduced pressure to give the crude product. A portion of the crude product was taken and analyzed by HPLC, which showed that the crude product contained 0.5% benzoic acid and 95.6% 3-(chloromethyl)benzoic acid. | [References]
[1] Patent: CN105384620, 2016, A. Location in patent: Paragraph 0038; 0039 |
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J & K SCIENTIFIC LTD.
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18210857532 18210857532 |
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https://www.jkchemical.com |
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Alfa Aesar
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400-6106006 |
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Energy Chemical
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400-0056266 |
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www.energy-chemical.com |
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China Langchem Inc.
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0086-21-58956006 |
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www.chemicalbook.com/ShowSupplierProductsList19141/0_EN.htm |
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