p-Chlorobenzenesulfonic acid (HCID 7400)

Names & identifiers

Preferred name: p-Chlorobenzenesulfonic acid
IUPAC: 4-chlorobenzenesulfonic acid
English name: 4-Chlorobenzenesulfonic acid
Molecular formula: C6H5ClO3S
Molecular weight: 192.62

Names & synonyms

4-CHLOROBENZENESULFONIC ACID98-66-8p-Chlorobenzenesulfonic acidBenzenesulfonic acid, 4-chloro-4-Chlorobenzenesulphonic acidp-Chlorophenylsulfonic acidBenzenesulfonic acid, p-chloro-DTXSID7044473EINECS 202-690-0BRN 22094865CN6B87IK2AI3-50012

Show more names

chlorobenzenesulfonic acidClosylatefonic Acid Hydratep-chlorophenylsulfonicacidp-chloro-benzenesulfonicaci4-chloro-benzenesulfonicaci4-Chlorobenzenesulfonec acid

DTXCID50244734-11-00-00107 (Beilstein Handbook Reference)P-CHLOROBENZENESULFONIC ACID [MI]RefChem:858023202-690-0InChI=1/C6H5ClO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,104-Chloro-benzenesulfonic acid4-chlorobenzene-1-sulfonic acid

Database identifiers

CAS: 98-66-8
PubChem CID: 7400
DTXSID: DTXSID7044473
ChEMBL: CHEMBL1224628
UNII: 5CN6B87IK2
EC Number: 202-690-0
Nikkaji: J30.579K

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 62.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 210

Experimental & physicochemical properties

Melting Point67 °C

Collision Cross Section133.5 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID7044473]

Physicochemical properties

Melting point: 102 °C · 102 °C
Boiling point: 149 °C/22 · 149 °C/22 mmHg (lit.)
Density: 1.449 · 1.449 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Methanol (Sparingly)
form: solid
pka: -0.83 · -0.83±0.50(Predicted)
color: White to Light yellow to Light orange
Water Solubility: very faint turbidity
Merck: 14 · 14,2122
Stability: Stable. Incompatible with strong oxidizing agents.
InChI: 1S/C6H5ClO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10)
InChIKey: RJWBTWIBUIGANW-UHFFFAOYSA-N
SMILES: OS(=O)(=O)c1ccc(Cl)cc1
CAS DataBase Reference: 98 · 98-66-8(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 5 CN6B87IK2 · 5CN6B87IK2
NIST Chemistry Reference: 4 · 4-Chlorobenzene sulfonic acid(98-66-8)
EPA Substance Registry System: 4 · Benzenesulfonic acid, 4-chloro- (98-66-8)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H314
Precautionary statements: 260 · P260-P270-P280-P301+P312-P303+P361+P353-P305+P351+P338
PPE: 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard Codes: C
Risk Statements: 34 · 34-22
Safety Statements: 26 · 26-27-28-36/37/39-45-24/25
RIDADR: 2583 · UN 2583 8/PG 2
WGK Germany: 3 · 3
RTECS: 5074000 · DB5074000
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29041000 · 29041000
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 4 OralSkin · Acute Tox. 4 OralSkin Corr. 1B
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (90.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 61 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 13-09-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/18843

Hazard Classes and CategoriesAcute Tox. 4 (90.2%)

Safety & protection

Protective Action Criteria (PAC) · 3 items

1.5 [mg/m3]

17 [mg/m3]

99 [mg/m3]

Toxicology

RAIS Toxicity Values · 4 items

0.1

SCREEN Current

1

PPRTV Current

EPA Provisional Peer-Reviewed Toxicity Values · 4 items

p-Chlorobenzene sulfonic acid

PDF Document

Inadequate information to assess carcinogenic potential

2017

Hazard Quotient Level 0.1 or Cancer Risk Level 1E-06 · 6 items

6.30e+03

8.20e+04

2.00e+03

1.00e+02

4.70e-01

1.00e-01

Hazard Quotient Level 3 or Cancer Risk Level 1E-04 · 6 items

1.90e+04

2.50e+05

6.00e+03

1.00e+02

1.00e-01

Volatile

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
tsca: TSCA listed
rtecs: DB5074000
ridadr: UN 2583 8/PG 2
hs_code: 29041000
risk_code: 34-22
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: C
safety_code: 26-27-28-36/37/39-45-24/25
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
Hazard statements: H302-H314
REACH Registrations: Active
Hazard Classifications: Acute Tox. 4 OralSkin Corr. 1B
Precautionary statements: P260-P270-P280-P301+P312-P303+P361+P353-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzenesulfonic acid, 4-chloro-: ACTIVE

Applications · 3 items

Description4-Chlorobenzenesulfonic acid is soluble in water and ethanol. Prepared by sulfonation of chlorobenzene with sulfuric acid; the water formed in the reaction is removed continuously. It can be hydrolyzed to chlorobenzene with steam at 190℃ and is used in the manufacture of 4-chloro-3-nitroben- zenesulfonic acid.

Uses4-Chlorobenzenesulfonic acid was employed as anion dopants for the matrix-assisted laser desorption/ionization-mass spectrometry (MALDI-MS) of neutral oligosaccharides.

General Description4-Chlorobenzenesulfonic acid is the major polar by-product formed during the chemical synthesis of 1,1,1-trichloro-2,2-bis-(4-chlorophenyl)ethane (DDT).