3-amino-4-chlorobenzene-1-sulfonyl fluoride

• ChemBase ID: 138556
• Molecular Formular: C6H5ClFNO2S
• Molecular Mass: 209.6258032
• Monoisotopic Mass: 208.97135531
• SMILES: c1cc(c(cc1S(=O)(=O)F)N)Cl
• Canonical SMILES: Clc1ccc(cc1N)S(=O)(=O)F
• InChI: InChI=1S/C6H5ClFNO2S/c7-5-2-1-4(3-6(5)9)12(8,10)11/h1-3H,9H2
• InChIKey: HNZYBSQZUOJCDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-chlorobenzene-1-sulfonyl fluoride
• IUPAC Traditional name: 3-amino-4-chlorobenzenesulfonyl fluoride
• Synonyms: 3-Amino-4-chlorobenzenesulfonyl fluoride; 3-氨基-4-氯苯磺酰氟

Database IDs

• CAS Number: 368-72-9
• EC Number: 206-710-9
• MDL Number: MFCD00007669
• PubChem SID: 162232810
• PubChem CID: 97383

CALCULATED PROPERTIES

• Acid pKa: 18.717875
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.407075
• LogD (pH = 7.4): 1.4070783
• Log P: 1.4070783
• Molar Refractivity: 45.1224 cm^3
• Polarizability: 17.425535 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-64 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 98%
• Linear Formula: H2NC6H3(Cl)SO2F