CAS 30058-40-3 2-Fluorobenzenesulfonamide (HCID 193663)

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Basic information

CAS: 30058-40-3
Standard SMILES: NS(=O)(=O)c1ccccc1F
InChIKey: WFLBWYLZCQOPCA-UHFFFAOYSA-N
Molecular formula: C6H6FNO2S
Average molar mass: 175.18 g/mol
Monoisotopic mass: 175.01032777

Names & identifiers

Preferred name: 2-Fluorobenzenesulfonamide
IUPAC: 2-fluorobenzenesulfonamide
English name: 2-Fluorobenzenesulfonamide
Molecular formula: C6H6FNO2S
Molecular weight: 175.18

Names & synonyms

2-Fluorobenzenesulfonamide30058-40-3Benzenesulfonamide, 2-fluoro-2-FbsaDTXSID80184110RefChem:87144DTXCID90106601624-430-92-fluorobenzene-1-sulfonamideMFCD000422832wegFBV

Show more names

2-FluorobeBUTTPARK 27\04-302-FluorobenzenesulfoLABOTEST-BB LT004089112-FluoroPhenylsulfonylamine2-Fluorobenzenesulfonamide>Benzenesulfonamide, 2-fluoro-

fluorobenzenesulfonamide2-fluorophenylsulfonamide2-sulfamoyl fluorobenzene2-fluorobenzenesulphonamide2-flourobenzene sulfonamide2-fluoro-benzenesulfonamideSCHEMBL307454SCHEMBL1299168

Database identifiers

CAS: 30058-40-3
PubChem CID: 193663
DTXSID: DTXSID80184110
EC Number: 624-430-9
Nikkaji: J3.520.249H

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 68.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 221

Physicochemical properties

Melting point: 162 · 162-166 °C (lit.)
Boiling point: 317.1 · 317.1±44.0 °C(Predicted)
Density: 1.428 · 1.428±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: Solid
pka: 9.69 · 9.69±0.60(Predicted)
color: White to Orange to Green
InChI: 1S/C6H6FNO2S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,(H2,8,9,10)
InChIKey: WFLBWYLZCQOPCA-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c1ccccc1F
CAS DataBase Reference: 30058 · 30058-40-3(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301+H311+H331-H315-H319-H335

Safety & regulation

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 29350090
risk_code: 23/24/25-36/37/38
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: T,Xn
hazard_note: Toxic
safety_code: 26-36-45-36/37/39-22
hazard_class: 6.1
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
packing_group: Ⅲ
target organs: Respiratory system
Hazard statements: H301+H311+H331-H315-H319-H335
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P280-P301+P310-P302+P352+P312-P304+P340+P311-P305+P351+P338

Chemistry & industry

Applications

Uses2-Fluorobenzenesulfonamide can be synthesized by reacting 2-fluorobenzenesulfonyl chloride (in tetrahydrofuran) with 50% NH4OH.

General Description2-Fluorobenzenesulfonamide can be synthesized by reacting 2-fluorobenzenesulfonyl chloride (in tetrahydrofuran) with 50% NH4OH.