4-fluorobenzene-1-thiol

• ChemBase ID: 97300
• Molecular Formular: C6H5FS
• Molecular Mass: 128.1673032
• Monoisotopic Mass: 128.00959938
• SMILES: Sc1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S
• InChI: InChI=1S/C6H5FS/c7-5-1-3-6(8)4-2-5/h1-4,8H
• InChIKey: OKIHXNKYYGUVTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluorobenzene-1-thiol
• IUPAC Traditional name: 4-fluorobenzenethiol
• Synonyms: 4-fluorobenzenethiol; p-FLUOROPHENYL MERCAPTAN; 4-Fluorobenzenethiol; 4-Fluorothiophenol 98%; 4-fluorobenzene-1-thiol; 4-Mercaptofluorobenzene; 4-Fluorothiophenol; 4-氟硫代苯酚; 4-巯基氟苯; 4-氟苯硫酚; 对氟苯硫酚

Database IDs

• CAS Number: 371-42-6
• EC Number: 206-737-6
• MDL Number: MFCD00004846
• Beilstein Number: 1446350
• PubChem SID: 24871078; 24894779; 162083910
• PubChem CID: 67789

CALCULATED PROPERTIES

• Acid pKa: 5.458613
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.9044826
• LogD (pH = 7.4): 0.89371246
• Log P: 2.2091548
• Molar Refractivity: 34.2842 cm^3
• Polarizability: 13.021567 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 147°C
• Boiling Point: 164-168 °C; 168-172°C; 170-172°C
• Flash Point: 129.2 °F; 54 °C; 54°C; 57°C(135°F)
• Density: 1.203; 1.203 g/mL at 25 °C(lit.)
• Refractive Index: 1.55; 1.5500; n20/D 1.550; n20/D 1.550(lit.)
• Hydrophobicity(logP): 2.818

Safety Information

• Storage Warning: Air Sensitive; Toxic/Flammable/Irritant/Stench/Air Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Nature polluting (N); Toxic (T); Irritant (Xi)
• UN Number: 3336; UN3071
• German water hazard class: 3
• Hazard Class: 3; 6.1
• Packing Group: 3; II
• Risk Statements: 10-36/37/38; 23/24/25-36/37/38-43-50/53
• Safety Statements: 24-26-36/37-45-60-61; 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS06; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H300-H310-H331-H315-H319-H317-H335-H226-H400-H410
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P262-P273-P305+P351+P338-P309+P311-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3336 3/PG 3

Product Information

• Purity: ≥97.0% (GC); 95%; 97%; 98%; 98+% (dry wt.), water <7%
• Grade: purum
• Linear Formula: FC6H4SH

DETAILS

MP Biomedicals - 05203700

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC4300

Intermediate for the synthesis of Bicalutamide.

Sigma Aldrich - F15315

Packaging
10, 25 g in glass bottle