3-(Aminosulfonyl)-4-chlorobenzoyl chloride

HCID 3017979

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Basic information

CAS: 70049-77-3
Standard SMILES: NS(=O)(=O)c1cc(C(=O)Cl)ccc1Cl
InChIKey: SCYSJFKWFQZRJW-UHFFFAOYSA-N
Molecular formula: C7H5Cl2NO3S
Average molar mass: 254.09 g/mol
Monoisotopic mass: 252.93671938

Names & identifiers

Preferred name: 3-(Aminosulfonyl)-4-chlorobenzoyl chloride
IUPAC: 4-chloro-3-sulfamoylbenzoyl chloride
English name: 4-Chloro-3-sulfamoylbenzoyl chloride
Molecular formula: C7H5Cl2NO3S
Molecular weight: 254.09

Names & synonyms

4-chloro-3-sulfamoylbenzoyl chloride3-(Aminosulfonyl)-4-chlorobenzoyl chloride3-(Aminosulphonyl)-4-chlorobenzoyl chloride75ABC43Q8EBenzoyl chloride, 3-(aminosulfonyl)-4-chloro-DTXSID00990290RefChem:92547DTXCID701417394274-288-370049-77-3Indapamide Impurity C4-Chloro-3-sulfamoyl-benzoyl chloride

Show more names

4-Chloro-3-sulfamoyl4-Chloro-3-Sulfamoyl-Benzoyl4-Chloro-3-sulfamoyl-benzolchloride4-CHLORO-3-SULFAMOYL-BENZOYLCHORIDE4-CHLORO-3-SULFAMOYL-BENZOYL CHLORIDE 99%4-Chloro-3-sulfamoylbenzoyl Chloride (>3-(aminosulphonyl)-4-chlorobenzoyl chloride

MFCD08063955700490-77-3GenBank BW445925 (9CI)4-chloro-3-sulfamoylbenzoylchloride4-Chloro-3-sulfamoylbenzoyl Chloride (>90%)4-Chloro-3-Sulfamoyl Benzoyl ChlorideEINECS 274-288-33-sulfamoyl-4-chlorobenzoyl chloride

Database identifiers

CAS: 70049-77-3
PubChem CID: 3017979
DTXSID: DTXSID00990290
UNII: 75ABC43Q8E
EC Number: 274-288-3
Nikkaji: J65.445K

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 85.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 324

Physicochemical properties

Melting point: 158 · 158-160 °C
Boiling point: 424.6 · 424.6±55.0 °C(Predicted)
Density: 1.621 · 1.621±0.06 g/cm3(Predicted)
vapor pressure: 0 Pa · 0Pa at 25℃
storage temp.: Hygroscopic, Refrigerator, under inert atmosphere
solubility: Acetontrile (Slightly), DMSO (slightly)
pka: 9.23 · 9.23±0.60(Predicted)
form: Solid
color: White to Off-White
Stability: Moisture Sensitive
LogP: 0.458 · 0.458-0.896
CAS DataBase Reference: 70049 · 70049-77-3(CAS DataBase Reference)
FDA UNII: 75 ABC43Q8E · 75ABC43Q8E
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H312-H314-H332
Precautionary statements: 260 · P260-P261-P264-P270-P271-P280-P301+P312-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P312-P321-P322-P330-P363-P405-P501
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 13.3% (2 of 15) of reports.

Danger

H302 (26.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P305+P354+P338, P317, P318, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 15 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 24-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/26733

Hazard Classes and CategoriesAcute Tox. 4 (26.7%)

Safety data

Signal word: Danger
Symbol(GHS): GHS05,GHS07
Hazard statements: H302-H312-H314-H332
REACH Registrations: Active
Precautionary statements: P260-P261-P264-P270-P271-P280-P301+P312-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P312-P321-P322-P330-P363-P405-P501

Chemistry & industry

Applications

Uses4-Chloro-3-sulfamoylbenzoyl chloride is an intermediate used in the synthesis of indapamide, a diuretic used in the treatment of high blood pressure.