2,4-difluorobenzene-1-thiol

• ChemBase ID: 9394
• Molecular Formular: C6H4F2S
• Molecular Mass: 146.1577664
• Monoisotopic Mass: 146.00017757
• SMILES: c1c(cc(c(c1)S)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)S
• InChI: InChI=1S/C6H4F2S/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
• InChIKey: BICHBFCGCJNCAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluorobenzene-1-thiol
• IUPAC Traditional name: 2,4-difluorobenzenethiol
• Synonyms: 2,4-Difluorothiophenol; 2,4-Difluorothiophenol 97%; 2,4-Difluorobenzenethiol; 2,4-Difluorothiophenol; 2,4-difluorobenzene-1-thiol; 2,4-二氟代苯硫酚; 2,4-二氟苯硫酚

Database IDs

• CAS Number: 1996-44-7
• EC Number: 000-000-0
• MDL Number: MFCD00203477
• Beilstein Number: 2516728
• PubChem SID: 160972701; 24878204
• PubChem CID: 2737073

CALCULATED PROPERTIES

• Acid pKa: 4.6117406
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.5212765
• LogD (pH = 7.4): 0.9433814
• Log P: 2.351857
• Molar Refractivity: 34.5006 cm^3
• Polarizability: 12.783059 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 52°C/15mm; 52°C/15mm; 59 °C/20 mmHg(lit.)
• Flash Point: 120.2 °F; 49 °C; 53°C(127°F)
• Density: 1.29; 1.29 g/mL at 25 °C(lit.); 1.290
• Refractive Index: 1.5225; n20/D 1.5235(lit.)

Safety Information

• Storage Warning: Air Sensitive; IRRITANT, STENCH; Irritant/Stench
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: 1993; UN1228
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; 10-20/21/22-36/37/38
• Safety Statements: 16-26-36; 9-23-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H331-H302-H312-H315-H319-H335-H226
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-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 1993 3/PG 3

Product Information

• Purity: 95%; 97%; TECH
• Empirical Formula (Hill Notation): C6H4F2S

DETAILS

Sigma Aldrich - 537233

Packaging
5 g in glass bottle