3,4-difluorobenzene-1-thiol

• ChemBase ID: 98311
• Molecular Formular: C6H4F2S
• Molecular Mass: 146.1577664
• Monoisotopic Mass: 146.00017757
• SMILES: Sc1cc(c(cc1)F)F
• Canonical SMILES: Sc1ccc(c(c1)F)F
• InChI: InChI=1S/C6H4F2S/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
• InChIKey: BGVRHDQMTMPAEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-difluorobenzene-1-thiol
• IUPAC Traditional name: 3,4-difluorobenzenethiol
• Synonyms: 3,4-Difluorothiophenol; 3,4-Difluorobenzenethiol; 3,4-Difluorothiophenol 97%; 3,4-Difluorothiophenol; 3,4-二氟苯硫酚

Database IDs

• CAS Number: 60811-24-7
• MDL Number: MFCD03094279
• PubChem SID: 162084757; 24879070
• PubChem CID: 2778378

CALCULATED PROPERTIES

• Acid pKa: 4.7134438
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.589186
• LogD (pH = 7.4): 0.947941
• Log P: 2.351857
• Molar Refractivity: 34.5006 cm^3
• Polarizability: 12.775289 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 169-170 °C(lit.); 169-170°C; 169-170°C
• Flash Point: 118.4 °F; 48 °C; 48.9°C; 48°C(118°F)
• Density: 1.323; 1.323 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.528(lit.)

Safety Information

• Storage Warning: Moisture Sensitive; Toxic/Flammable/Irritant/Stench/Moisture Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36; 23-26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• 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

Product Information

• Purity: 96%; 97%
• Linear Formula: F2C6H3SH

DETAILS

Sigma Aldrich - 549223

Packaging
5, 25 g in glass bottle