3-fluorobenzene-1-thiol

• ChemBase ID: 8388
• Molecular Formular: C6H5FS
• Molecular Mass: 128.1673032
• Monoisotopic Mass: 128.00959938
• SMILES: c1cc(cc(c1)S)F
• Canonical SMILES: Fc1cccc(c1)S
• InChI: InChI=1S/C6H5FS/c7-5-2-1-3-6(8)4-5/h1-4,8H
• InChIKey: ZDEUGINAVLMAET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluorobenzene-1-thiol
• IUPAC Traditional name: 3-fluorobenzenethiol
• Synonyms: 3-Fluorothiophenol; 3-fluorobenzene-1-thiol; 3-Fluorobenzenethiol; 1-Fluoro-3-sulphanylbenzene; 1-Fluoro-3-mercaptobenzene; 3-Fluorothiophenol 98%; 3-Fluorothiophenol; 间氟苯硫酚; 3-氟苯硫酚

Database IDs

• CAS Number: 2557-77-9
• EC Number: 219-876-2
• MDL Number: MFCD00040227
• Beilstein Number: 2039302
• PubChem SID: 160971695; 24856645
• PubChem CID: 75710

CALCULATED PROPERTIES

• Acid pKa: 5.4133334
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.8820627
• LogD (pH = 7.4): 0.8840215
• Log P: 2.2091548
• Molar Refractivity: 34.2842 cm^3
• Polarizability: 13.023383 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 156°C; 170 °C(lit.); 75°C/40mm
• Flash Point: 147.2 °F; 56°C; 58°C(136°F); 64 °C
• Density: 1.203; 1.517 g/mL at 25 °C(lit.)
• Refractive Index: 1.5534; 1.554; 1.5540
• Hydrophobicity(logP): 2.818

Safety Information

• Storage Warning: Air Sensitive; IRRITANT, STENCH; Toxic/Flammable/Stench/Air Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: UN3071
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 23/24/25-36/37/38; 36/37/38
• Safety Statements: 26-36; 9-26-27-36/37/39-45-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H300-H310-H331-H315-H319-H335-H226; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 275387

Packaging
1, 5 g in glass bottle