(4-fluorophenyl)methanethiol

• ChemBase ID: 7994
• Molecular Formular: C7H7FS
• Molecular Mass: 142.1938832
• Monoisotopic Mass: 142.02524944
• SMILES: c1c(ccc(c1)CS)F
• Canonical SMILES: SCc1ccc(cc1)F
• InChI: InChI=1S/C7H7FS/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2
• InChIKey: RKTRHMNWVZRZJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-fluorophenyl)methanethiol
• IUPAC Traditional name: (4-fluorophenyl)methanethiol
• Synonyms: 4-Fluorobenzyl mercaptan; 4-Fluoro-alpha-toluenethiol; 4-Fluorobenzyl mercaptan; 4-Fluorobenzyl mercaptan; 4-Fluorobenzylthiol 98%; 4-氟苄基硫醇

Database IDs

• CAS Number: 15894-04-9
• EC Number: 240-031-9
• MDL Number: MFCD00040724
• Beilstein Number: 2242520
• PubChem SID: 24878382; 160971301
• PubChem CID: 85171

CALCULATED PROPERTIES

• Acid pKa: 9.93115
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.5999525
• LogD (pH = 7.4): 2.598783
• Log P: 2.5999675
• Molar Refractivity: 39.1189 cm^3
• Polarizability: 14.873188 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 72-74 °C/15 mmHg(lit.); 72-74°C/15mm; 72-74°C/15mm
• Flash Point: 168.8 °F; 76 °C; 76°C(168°F)
• Density: 1.157; 1.157 g/mL at 25 °C(lit.)
• Refractive Index: 1.543; 1.5430; n20/D 1.545(lit.)

Safety Information

• Storage Warning: Air Sensitive; TOXIC, STENCH; Toxic/Stench
• European Hazard Symbols: X
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-23-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 96%; 98%
• Linear Formula: FC6H4CH2SH

DETAILS

Sigma Aldrich - 539155

Packaging
1, 5 g in glass bottle