3-amino-4-methoxybenzene-1-sulfonyl fluoride

• ChemBase ID: 98460
• Molecular Formular: C7H8FNO3S
• Molecular Mass: 205.2067232
• Monoisotopic Mass: 205.02089234
• SMILES: S(=O)(=O)(c1cc(c(cc1)OC)N)F
• Canonical SMILES: COc1ccc(cc1N)S(=O)(=O)F
• InChI: InChI=1S/C7H8FNO3S/c1-12-7-3-2-5(4-6(7)9)13(8,10)11/h2-4H,9H2,1H3
• InChIKey: SESLQGPHIQXYGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-methoxybenzene-1-sulfonyl fluoride
• IUPAC Traditional name: 3-amino-4-methoxybenzenesulfonyl fluoride
• Synonyms: 3-Amino-4-methoxybenzenesulphonyl fluoride; 4-Methoxymetanilyl fluoride 97%; 4-Methoxymetanilyl fluoride; 4-Methoxymetanilyl fluoride; 3-Amino-4-methoxybenzenesulfonyl fluoride; 4-甲氧基间氨基磺酰氟; 3-氨基-4-甲氧基苯磺酰基 氟

Database IDs

• CAS Number: 498-74-8
• EC Number: 207-870-2
• MDL Number: MFCD00007417
• PubChem SID: 162084886
• PubChem CID: 96952

CALCULATED PROPERTIES

• Acid pKa: 19.577929
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.64528483
• LogD (pH = 7.4): 0.6453614
• Log P: 0.6453624
• Molar Refractivity: 46.7808 cm^3
• Polarizability: 18.002836 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-63°C; 62-65 °C(lit.); 62-65°C

Safety Information

• Storage Warning: Irritant; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45; 26-27-28-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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: 97%
• Empirical Formula (Hill Notation): C7H8FNO3S