3-fluoro-4-methoxybenzene-1-sulfonyl chloride

• ChemBase ID: 17998
• Molecular Formular: C7H6ClFO3S
• Molecular Mass: 224.6371432
• Monoisotopic Mass: 223.97102095
• SMILES: S(=O)(=O)(c1cc(c(cc1)OC)F)Cl
• Canonical SMILES: COc1ccc(cc1F)S(=O)(=O)Cl
• InChI: InChI=1S/C7H6ClFO3S/c1-12-7-3-2-5(4-6(7)9)13(8,10)11/h2-4H,1H3
• InChIKey: QIVDOYCKCLEKPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-methoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-fluoro-4-methoxybenzenesulfonyl chloride
• Synonyms: 3-Fluoro-4-methoxybenzenesulfonyl chloride; 3-Fluoro-4-methoxybenzenesulfonyl chloride; 4-(Chlorosulphonyl)-2-fluoroanisole; 3-Fluoro-4-methoxybenzenesulphonyl chloride; 3-氟-4-甲氧基苯磺酰氯

Database IDs

• CAS Number: 67475-55-2
• MDL Number: MFCD02091380
• PubChem SID: 160981305
• PubChem CID: 2774540

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9045795
• LogD (pH = 7.4): 1.9045795
• Log P: 1.9045795
• Molar Refractivity: 46.9318 cm^3
• Polarizability: 18.773724 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-80°C; 77-80°C; 77-81 °C; 80 - 82°C
• Hydrophobicity(logP): 0.172

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; 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: 26-36/37/39-45
• TSCA Listed: false; 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: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H6ClFO3S

DETAILS

Sigma Aldrich - 700983

Packaging
1 g in glass bottle