2-fluorobenzene-1-thiol

• ChemBase ID: 8387
• Molecular Formular: C6H5FS
• Molecular Mass: 128.1673032
• Monoisotopic Mass: 128.00959938
• SMILES: c1ccc(c(c1)S)F
• Canonical SMILES: Fc1ccccc1S
• InChI: InChI=1S/C6H5FS/c7-5-3-1-2-4-6(5)8/h1-4,8H
• InChIKey: WJTZZPVVTSDNJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluorobenzene-1-thiol
• IUPAC Traditional name: 2-fluorobenzenethiol
• Synonyms: 2-Fluorothiophenol; 2-Fluorothiophenol; 2-Fluorobenzenethiol; 2-Fluorophenyl mercaptan; 2-Fluorothiophenol 98%; 2-fluorobenzenethiol; 邻氟苯硫酚; 2-氟苯硫酚; 2-氟硫代苯酚

Database IDs

• CAS Number: 2557-78-0
• EC Number: 000-000-0
• MDL Number: MFCD00041419
• Beilstein Number: 2039768
• PubChem SID: 24856644; 160971694
• PubChem CID: 520216

CALCULATED PROPERTIES

• Acid pKa: 5.323076
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.8345116
• LogD (pH = 7.4): 0.866903
• Log P: 2.2091548
• Molar Refractivity: 34.2842 cm^3
• Polarizability: 13.029465 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Boiling Point: 164°C; 61-62 °C/35 mmHg(lit.); 61-62°C/35mm; 72-73°C/35mm
• Flash Point: 116.6 °F; 47 °C; 56°C; 56°C(133°F)
• Density: 1.2 g/mL at 25 °C(lit.); 1.203
• Refractive Index: 1.5550; 1.557; n20/D 1.557(lit.)
• Hydrophobicity(logP): 2.818

Safety Information

• Storage Warning: Air Sensitive; Flammable/Irritant/Stench/Air Sensitive/Store under Argon/Keep Cold; IRRITANT, TOXIC, STENCH
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 1993; UN3071
• German water hazard class: 3
• Hazard Class: 3; 6.1
• Packing Group: 3; II
• Risk Statements: 10-36/37/38; 23/24/25-36/37/38
• Safety Statements: 16-26-36; 26-36/37-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H300-H310-H331-H315-H319-H335-H226
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: FC6H4SH

DETAILS

Sigma Aldrich - 275379

Packaging
1, 5 g in glass bottle