ChemicalBook--->CAS DataBase List--->118-91-2

118-91-2

118-91-2 Structure

118-91-2 Structure
IdentificationMore
[Name]

2-Chlorobenzoic acid
[CAS]

118-91-2
[Synonyms]

2-CHLOROBENZOIC ACID
AKOS BBS-00003732
α-Chlorobenzoic acid
OCBA
O-CHLOROBENZOIC ACID
RARECHEM AL BO 0021
2-CBA
2-Chlorbenzoesαure
2-chlorobenzoic
2-chloro-benzoicaci
Benzoic acid, o-chloro-
Benzoicacid,2-chloro-
Kyselina o-chlorbenzoova
kyselinao-chlorbenzoova
kyselinao-chlorbenzoova(czech)
o-chloro-benzoicaci
O-ChlOrObenzOic acid (OCBA)
2-CHLOROBENZOIC ACID, 1000MG, NEAT
2-Chlorobenzoic acid, 98+%
2-chlorobenzoate
[EINECS(EC#)]

204-285-4
[Molecular Formula]

C7H5ClO2
[MDL Number]

MFCD00002412
[Molecular Weight]

156.57
[MOL File]

118-91-2.mol
Chemical PropertiesBack Directory
[Appearance]

white crystals or powder
[Melting point ]

138-140 °C (lit.)
[mp ]

138-140 °C(lit.)
[Boiling point ]

285 °C
[bp ]

285 °C
[density ]

1.544
[vapor pressure ]

0.001 hPa (25 °C)
[refractive index ]

1.5812 (estimate)
[Fp ]

173 °C
[storage temp. ]

Store below +30°C.
[solubility ]

cold water: soluble900 part
[pka]

2.92(at 25℃)
[form ]

Powder
[color ]

White to off-white
[Stability:]

Stable, combustible. Incompatible with strong bases, strong oxidizing agents.
[PH]

3.4 (0.2g/l, H2O, 20℃)
[Water Solubility ]

soluble in hot water
[Detection Methods]

T,NMR
[Merck ]

14,2124
[BRN ]

907340
[InChIKey]

IKCLCGXPQILATA-UHFFFAOYSA-N
[CAS DataBase Reference]

118-91-2(CAS DataBase Reference)
[NIST Chemistry Reference]

Benzoic acid, 2-chloro-(118-91-2)
[EPA Substance Registry System]

118-91-2(EPA Substance)
Safety DataBack Directory
[Hazard Codes ]

Xi
[Risk Statements ]

R36:Irritating to the eyes.
R36/37/38:Irritating to eyes, respiratory system and skin .
[Safety Statements ]

S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S37/39:Wear suitable gloves and eye/face protection .
[WGK Germany ]

2
[RTECS ]

DG4976000
[Autoignition Temperature]

530 °C
[Hazard Note ]

Irritant
[TSCA ]

Yes
[HS Code ]

29163900
[Hazardous Substances Data]

118-91-2(Hazardous Substances Data)
[Toxicity]

LD50 orally in Rabbit: 2465 mg/kg
Raw materials And Preparation ProductsBack Directory
[Raw materials]

Sodium hydroxide-->Hydrochloric acid-->Sodium nitrite-->Chlorine-->Copper(I) chloride-->Sodium hypochlorite-->Copper(II) sulfate-->Anthranilic acid-->2,2'-Azobis(2-methylpropionitrile)-->Sodium nitrate-->Barium hydroxide-->Copper(II) sulfate pentahydrate-->2-Chlorotoluene-->Barium hydroxide octahydrate-->2-Chlorobenzoyl chloride-->NITROUS ACID
[Preparation Products]

2-Chlorobenzoyl chloride-->chlorbenzuron-->Flufenamic acid-->Clotrimazole-->Ketamine hydrochloride-->2-CHLOROTRITYL CHLORIDE-->Diclofenac sodium-->CLOTRIMAZOLE IMP. A (PHARMEUROPA): (2-CHLOROPHENYL)DIPHENYLMETHANOL-->3-(o-chlorophenyl)-3-hydroxy-3-phenylpropiononitrile-->KETAMINE RELATED COMPOUND A (50 MG) (1 -[(2-CHLOROPHENYL)(METHYLIMINO)METHYL]CYLCOPENTA-NOL)-->9(10H)-ACRIDONE-->2-Chlorophenyl cyclopentyl ketone-->2-Chlorobenzonitrile-->(2-Chlorophenyl)phenyl-methanone-->2-Chloro-5-nitrobenzoic acid-->ETHYL 2-CHLOROBENZOATE-->Clofenamic acid-->3-CHLORODIPHENYLAMINE-->Meclofenamic acid-->PYRIFTALID
Hazard InformationBack Directory
[General Description]

Crystals or fine fluffy white powder.
[Reactivity Profile]

O-CHLOROBENZOIC ACID(118-91-2) is incompatible with strong oxidizing agents and strong bases.
[Air & Water Reactions]

Insoluble in water.
[Fire Hazard]

Flash point data for this compound are not available; however, O-CHLOROBENZOIC ACID is probably combustible.
[Description]

2-Chlorobenzoic acid is an organic compound with the formula ClC6H4CO2H. It is one of three isomeric chlorobenzoic acids, the one that is the strongest acid. This white solid is used as a precursor to a variety of drugs, food additives, and dyes.
[Chemical Properties]

white crystals or powder
[Uses]

The toxicity of halogenated benzoic acids was found to be directly related to the compound's hydrophobicity. Toxicity and quantitative structure-activity relationships of benzoic acids to Pseudokirchn eriella subcapitata.
[Uses]

Preservative for glues, paints. Intermediate in the manufacture of fungicides and dyes.
[Preparation]

It is prepared by the oxidation of 2-chlorotoluene. The laboratory scale reaction employs potassium permanganate. Alternatively it arises by the hydrolysis of α,α,α-trichloro-2-toluene.
The chloride is readily replaced by ammonia to 2-aminobenzoic acid. At elevated temperature it decarboxylates.
[Definition]

ChEBI: A monochlorobenzoic acid having the chloro group at the 2-position.
[Synthesis Reference(s)]

The Journal of Organic Chemistry, 44, p. 1247, 1979 DOI: 10.1021/jo01322a012
Tetrahedron Letters, 35, p. 1539, 1994 DOI: 10.1016/S0040-4039(00)76752-9
[Purification Methods]

Crystallise the acid successively from glacial acetic acid, aqueous EtOH, and pet ether (b 60-80o). Other solvents include hot water or toluene (ca 4mL/g). The crude material can be initially purified by dissolving 30g in 100mL of hot water containing 10g of Na2CO3, boiling with 5g of charcoal for 15minutes, then filtering and adding 31mL of 1:1 aqueous HCl. The precipitate is washed with a little water and dried at 100o. [Beilstein 9 IV 956.]
Material Safety Data Sheet(MSDS)Back Directory
[msds information]

OCBA(118-91-2).msds
Spectrum DetailBack Directory
[Spectrum Detail]

2-Chlorobenzoic acid(118-91-2)MS
2-Chlorobenzoic acid(118-91-2)1HNMR
2-Chlorobenzoic acid(118-91-2)13CNMR
2-Chlorobenzoic acid(118-91-2)IR1
2-Chlorobenzoic acid(118-91-2)IR2
2-Chlorobenzoic acid(118-91-2)IR3
2-Chlorobenzoic acid(118-91-2)Raman
Well-known Reagent Company Product InformationBack Directory
[Acros Organics]

2-Chlorobenzoic acid, 98%(118-91-2)
[Alfa Aesar]

2-Chlorobenzoic acid, 98+%(118-91-2)
[Sigma Aldrich]

118-91-2(sigmaaldrich)
[TCI AMERICA]

2-Chlorobenzoic Acid,>98.0%(GC)(T)(118-91-2)
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