4-((Methylamino)sulphonyl)benzene boronic acid

HCID 44118763CAS 226396-31-2

Substructure search Find similar structures

Basic information

Standard SMILES: CNS(=O)(=O)c1ccc(B(O)O)cc1
InChIKey: DOQOQZHSIBBHMY-UHFFFAOYSA-N
Molecular formula: C7H10BNO4S
Average molar mass: 215.04 g/mol
Monoisotopic mass: 215.0423592

Names & identifiers

Preferred name: 4-((Methylamino)sulphonyl)benzene boronic acid
IUPAC: [4-(methylsulfamoyl)phenyl]boronic acid
English name: (4-Methylaminosulphonyl)benzene boronic acid
Molecular formula: C7H10BNO4S
Molecular weight: 215.03

Names & synonyms

4-[(Methylamino)sulphonyl]benzene boronic acid4-((Methylamino)sulphonyl)benzene boronic acidRefChem:509853690-459-9226396-31-2(4-(N-Methylsulfamoyl)phenyl)boronic acid[4-(methylsulfamoyl)phenyl]boronic acidMethyl 4-boronobenzenesulfonamide4-(N-methylsulfamoyl)phenylboronic acid(4-METHYLAMINOSULPHONYL)BENZENE BORONIC ACIDMFCD06659864AB26501

Show more names

4-METHYLSULFAMOYLPHENYLBORONIC ACID4-METHYLAMINOSULFONYLPHENYLBORONIC ACID4-MethylsulfaMoylbenzeneboronic acid, 97%4-[(Methylamino)sulfonyl]benzene boronic acid4-[(Methylamino)sulphonyl]benzeneboronicacid97%4-(Methylaminosulphonyl)benzene boronic acid 97%Boronic acid,B-[4-[(methylamino)sulfonyl]phenyl]-

SY028315CS-0036582F0001-0798(4-[N-methylsulfamoyl]phenyl)boronic acidBoronic acid, [4-[(methylamino)sulfonyl]phenyl]-(4-(N-Methylsulfamoyl)phenyl)boronicacidSCHEMBL361979Methyl4-Boronobenzenesulfonamide

Database identifiers

CAS: 226396-31-2
PubChem CID: 44118763
DTXSID: DTXSID70656972
EC Number: 690-459-9

Properties

Computed structural properties

Topological polar surface area: 95 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 266

Physicochemical properties

Melting point: 136 · 136-140
Boiling point: 418.9 · 418.9±55.0 °C(Predicted)
Density: 1.42 · 1.42±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 7.92 · 7.92±0.16(Predicted)
form: solid
color: White to off-white
InChI: 1S/C7H10BNO4S/c1-9-14(12,13)7-4-2-6(3-5-7)8(10)11/h2-5,9-11H,1H3
InChIKey: DOQOQZHSIBBHMY-UHFFFAOYSA-N
SMILES: CNS(=O)(=O)c1ccc(cc1)B(O)O
UNSPSC Code: 12352106 · 12352106
NACRES: 21 · NA.21
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,Xn
Risk Statements: 22 · 22
WGK Germany: 3 · WGK 3
Hazard Note: Irritant
HS Code: 2931900090 · 2931900090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.