3-(Diethylsulfamoyl)benzoic acid

HCID 794595

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Basic information

CAS: 1576-46-1
Standard SMILES: CCN(CC)S(=O)(=O)c1cccc(C(=O)O)c1
InChIKey: BIXIGFOEUQAXDL-UHFFFAOYSA-N
Molecular formula: C11H15NO4S
Average molar mass: 257.31 g/mol
Monoisotopic mass: 257.07217913

Names & identifiers

Preferred name: 3-(Diethylsulfamoyl)benzoic acid
IUPAC: 3-(diethylsulfamoyl)benzoic acid
English name: 3-(diethylsulfamoyl)benzoate
Molecular formula: C11H15NO4S
Molecular weight: 257.31

Names & synonyms

1576-46-13-(diethylsulfamoyl)benzoic acid3-[(diethylamino)sulfonyl]benzoic acidDTXSID203552413-((Diethylamino)sulfonyl)benzoic acidRefChem:494837DTXCID90306301963-311-93-(N,N-Diethylsulfamoyl)benzoic acid3-Diethylsulfamoylbenzoic acidMFCD00760900ChemDiv3_000504

Show more names

3-(diethylsulfamoyl)benzoate

Benzoic acid, 3-[(diethylamino)sulfonyl]-Oprea1_120019SCHEMBL1421294BIXIGFOEUQAXDL-UHFFFAOYSA-NHMS1474G203-(N,N-Diethylsulfamoyl)benzoicacidAKOS000114631NCGC00174151-01

Database identifiers

CAS: 1576-46-1
PubChem CID: 794595
DTXSID: DTXSID20355241
EC Number: 963-311-9

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 83.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 17
Formal charge: 0
Complexity: 356

Physicochemical properties

Melting point: 153 · 153-154 °C(Solv: water (7732-18-5))
Boiling point: 433.5 · 433.5±47.0 °C(Predicted)
Density: 1.283 · 1.283±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 3.75 · 3.75±0.10(Predicted)

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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)

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