3-(N,N-Dimethylsulphonamido)benzeneboronic acid

HCID 44119634CAS 871329-59-8

Substructure search Find similar structures

Basic information

Standard SMILES: CN(C)S(=O)(=O)c1cccc(B(O)O)c1
InChIKey: SGERXKCDWJPIOS-UHFFFAOYSA-N
Molecular formula: C8H12BNO4S
Average molar mass: 229.07 g/mol
Monoisotopic mass: 229.05800926

Names & identifiers

Preferred name: 3-(N,N-Dimethylsulphonamido)benzeneboronic acid
IUPAC: [3-(dimethylsulfamoyl)phenyl]boronic acid
English name: 3-(N,N-Dimethylsulphonamido)benzeneboronic acid
Molecular formula: C8H12BNO4S
Molecular weight: 229.06

Names & synonyms

3-(N,N-Dimethylsulphonamido)benzeneboronic acidRefChem:495646688-403-3871329-59-8(3-(N,N-Dimethylsulfamoyl)phenyl)boronic acid[3-(Dimethylsulfamoyl)phenyl]boronic acidN,N-Dimethyl 3-BoronobenzenesulfonamideMFCD073637473-(N,N-dimethylsulfamoyl)phenylboronic acidBoronic acid, [3-[(dimethylamino)sulfonyl]phenyl]-3-(N,N-dimethyls(3-(N,N-Dimethylsulfamoyl)phenyl)boronicacid

Show more names

3-N,N-DIMETHYLSULFAMOYLPHENYLBORONIC ACID3-(DiMethylsulfaMoyl)benzeneboronic acid, 98%3-(N,N-DIMETHYLSULFONAMIDOPHENYL)BORONIC ACID3-(N,N-Dimethylsulfonamido)benzeneboronic acid3-(N,N-Dimethylsulphonamido)benzeneboronicacid98%B-[3-[(dimethylamino)sulfonyl]phenyl]boronic acid3-(N,N-Dimethylsulphonamido)benzeneboronic acid 98%Boronic acid, B-[3-[(dimethylamino)sulfonyl]phenyl]-

SCHEMBL957571SCHEMBL29956809DTXSID20657338SGERXKCDWJPIOS-UHFFFAOYSA-NAKOS015833681AB30677PS-9456DA-35228

Database identifiers

CAS: 871329-59-8
PubChem CID: 44119634
DTXSID: DTXSID20657338
EC Number: 688-403-3
Nikkaji: J2.934.628C

Properties

Computed structural properties

Topological polar surface area: 86.2 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 298

Physicochemical properties

Melting point: 88 · 88-92
storage temp.: 2 · Sealed in dry,2-8°C
form: solid
color: White
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Hazard Note: Irritant/Keep Cold
HS Code: 2931900090 · 2931900090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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.