CAS 100-03-8 4-Chlorobenzenesulfinic acid (HCID 66847)

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Basic information

CAS: 100-03-8
Standard SMILES: O=S(O)c1ccc(Cl)cc1
InChIKey: AOQYAMDZQAEDLO-UHFFFAOYSA-N
Molecular formula: C6H5ClO2S
Average molar mass: 176.62 g/mol
Monoisotopic mass: 175.96987808

Names & identifiers

Preferred name: 4-Chlorobenzenesulfinic acid
IUPAC: 4-chlorobenzenesulfinic acid
English name: p-chlorobenzenesulphinic acid
Molecular formula: C6H5ClO2S
Molecular weight: 176.62

Names & synonyms

4-Chlorobenzenesulfinic acid100-03-8Benzenesulfinic acid, 4-chloro-p-Chlorobenzenesulphinic acidp-Chlorobenzenesulfinic acidBenzenesulfinic acid, p-chloro-EINECS 202-812-2RK78NW65EYBRN 23565834-11-00-00006 (Beilstein Handbook Reference)CHLOROBENZENESULFINIC ACID, 4-RefChem:521941

Show more names

P-CHLORO BENZENE SULFINIC ACID

4-chlorobenzene-1-sulfinic acid4-ChlorobenzenesulfinicacidMFCD000827414-Chlorobenzenesulphinic acidUNII-RK78NW65EYNCIOpen2_0001944-chloro-benzenesulfinic acid4-chloranylbenzenesulfinic acid

Database identifiers

CAS: 100-03-8
PubChem CID: 66847
DTXSID: DTXSID5024768
ChEMBL: CHEMBL1615455
UNII: RK78NW65EY
EC Number: 202-812-2
Nikkaji: J54.897I

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 56.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 132

Physicochemical properties

Melting point: 99 °C · 99 °C
Boiling point: 251 °C · 251°C (estimate)
Density: 1.3872 · 1.3872 (estimate)
storage temp.: 2 · 2-8°C, sealed storage, away from moisture
pka: 1.14 · 1.14±0.10(Predicted)
Appearance: White to off-white Solid
CAS DataBase Reference: 100 · 100-03-8
FDA UNII: 78 NW65EY · RK78NW65EY
EPA Substance Registry System: 4 · Benzenesulfinic acid, 4-chloro- (100-03-8)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
TSCA: TSCA listed

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H290 (100%): May be corrosive to metals [Warning Corrosive to Metals]

P234, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P390, P405, P406, 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 CategoriesMet. Corr. 1 (100%)

Safety data

tsca: TSCA listed
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501