4-Aminobenzenesulfonyl fluoride

HCID 66823

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Basic information

CAS: 98-62-4
Standard SMILES: Nc1ccc(S(=O)(=O)F)cc1
InChIKey: BPUKPIBWYZWYQV-UHFFFAOYSA-N
Molecular formula: C6H6FNO2S
Average molar mass: 175.18 g/mol
Monoisotopic mass: 175.01032765

Overview

structure given in first source

Names & identifiers

Preferred name: 4-Aminobenzenesulfonyl fluoride
IUPAC: 4-aminobenzenesulfonyl fluoride
English name: Sulfanilyl fluoride
Molecular formula: C6H6FNO2S
Molecular weight: 175.18

Names & synonyms

Sulfanilyl fluoride98-62-44-Aminobenzenesulfonyl fluoridep-Sulfanilyl fluoride(p-Fluorosulfonyl)aniline4-(Fluorosulfonyl)anilineBenzenesulfonyl fluoride, 4-amino-p-Aminobenzenesulfonyl fluorideVQ58NDG0Q4NSC-95411DTXSID4059176RefChem:186528

Show more names

Sulfanilyl fluoride,96%BPUKPIBWYZWYQV-UHFFFAOYSA-N4-amino-benzenesulfonylfluorid

DTXCID7049059202-687-44-aminobenzene-1-sulfonyl fluorideSulfanilylfluorideSulphanilyl fluoride4-Amino-benzenesulfonyl fluorideMFCD00007883UNII-VQ58NDG0Q4

Database identifiers

CAS: 98-62-4
PubChem CID: 66823
DTXSID: DTXSID4059176
UNII: VQ58NDG0Q4
EC Number: 202-687-4
Nikkaji: J182.130J

Properties

Computed structural properties

XLogP: 0.4
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: 213

Physicochemical properties

Melting point: 68 · 68-69°
Boiling point: 284.2 · 284.2±23.0 °C(Predicted)
Density: 1.3604 · 1.3604 (estimate)
storage temp.: 2 · 2-8°C, protect from light
form: solid
pka: 0.34 · 0.34±0.10(Predicted)
Appearance: White to off-white Solid
FDA UNII: 58 NDG0Q4 · VQ58NDG0Q4
EPA Substance Registry System: 4 · Benzenesulfonyl fluoride, 4-amino- (98-62-4)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
TSCA: TSCA listed
HS Code: 2930909899 · 2930909899

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

tsca: TSCA listed
hs_code: 2930909899
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313