3-Sulfamoylbenzoic acid

HCID 229352CAS 636-76-0

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Basic information

Standard SMILES: NS(=O)(=O)c1cccc(C(=O)O)c1
InChIKey: NAETXYOXMDYNLE-UHFFFAOYSA-N
Molecular formula: C7H7NO4S
Average molar mass: 201.2 g/mol
Monoisotopic mass: 201.00957888

Names & identifiers

Preferred name: 3-Sulfamoylbenzoic acid
IUPAC: 3-sulfamoylbenzoic acid
English name: 3-Sulfamoyl-benzoic acid
Molecular formula: C7H7NO4S
Molecular weight: 201.2

Names & synonyms

3-sulfamoylbenzoic acidDTXSID50281766RefChem:505301DTXCID00232920801-847-6636-76-03-Sulfamoyl-benzoic acidBenzoic acid, 3-(aminosulfonyl)-MFCD011223183-(AMINOSULFONYL)BENZOIC ACID3-Sulfamylbenzoic acidOprea1_305422

Show more names

NSC 85501BUTTPARK 148\07-553-sulfaMoylbenzoate3-SULFAMOYL-BENZOICTIMTEC-BB SBB0109973-Sulfamoylbenzoicacim-Sulfamidobenzoic acidm-Sulfamoylbenzoic acid

SCHEMBL67270NSC22977NSC-22977AKOS000143618GS-4362SB77720AB01326358-023-sulfamoyl benzoic

Database identifiers

CAS: 636-76-0
PubChem CID: 229352
DTXSID: DTXSID50281766
ChEMBL: CHEMBL1213567
EC Number: 801-847-6
Nikkaji: J134.707A

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 106 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 292

Physicochemical properties

Melting point: 251 · 251-252℃
Boiling point: 476.1 · 476.1±47.0 °C(Predicted)
Density: 1.536 · 1.536±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 1 · pK1:3.54 (25°C)
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36
Safety Statements: 26 · 26-24/25-22
HazardClass: IRRITANT
HS Code: 29350090 · 29350090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.