2-Chlorotoluene-4-sulphonic acid

HCID 66815

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Basic information

CAS: 98-34-0
Standard SMILES: Cc1ccc(S(=O)(=O)O)cc1Cl
InChIKey: UPMIEBBZKWZYEZ-UHFFFAOYSA-N
Molecular formula: C7H7ClO3S
Average molar mass: 206.65 g/mol
Monoisotopic mass: 205.9804429

Names & identifiers

Preferred name: 2-Chlorotoluene-4-sulphonic acid
IUPAC: 3-chloro-4-methylbenzenesulfonic acid
English name: 3-Chloro-4-methylbenzenesulfonic acid
Molecular formula: C7H7ClO3S
Molecular weight: 206.64668

Names & synonyms

Benzenesulfonic acid, 3-chloro-4-methyl-3-chloro-4-methylbenzenesulfonic acid2-Chlorotoluene-4-sulphonic acidEINECS 202-659-1RefChem:470545202-659-198-34-03-CHLORO-4-METHYLBENZENE-1-SULFONIC ACID2-Chlorotoluene-4-sulfonic acid2-Chlortoluol-4-sulfosaureSCHEMBL3386873SCHEMBL5509341

Show more names

DTXSID0059168SCHEMBL14471611SCHEMBL315319932-chloro-para-toluene sulfonic acidNS00040531EN300-7864441

Database identifiers

CAS: 98-34-0
PubChem CID: 66815
DTXSID: DTXSID0059168
EC Number: 202-659-1
Nikkaji: J30.582K

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 62.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 244

Physicochemical properties

EPA Substance Registry System: 3 · Benzenesulfonic acid, 3-chloro-4-methyl- (98-34-0)
Symbol(GHS): 7 · GHS07,GHS05
Signal word: Danger
Hazard statements: 335 · H335-H314
Precautionary statements: 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
TSCA: TSCA listed

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)；STOT SE 3 (100%)

Safety data

tsca: TSCA listed
Signal word: Danger
Symbol(GHS): GHS07,GHS05
Hazard statements: H335-H314
Precautionary statements: P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzenesulfonic acid, 3-chloro-4-methyl-: INACTIVE

Applications

Uses3-Chloro-4-methylbenzenesulfonic acid is an intermediate in the manufacture of 2-chlorotoluene, 5-chloro-4-methyl-2-nitrobenzenesulfonic acid, 2,4-dichlorobenzoic acid, and 2-chloro-4- sulfobenzoic acid.