4-fluorophenyl chloromethanethioate

• ChemBase ID: 138127
• Molecular Formular: C7H4ClFOS
• Molecular Mass: 190.6224632
• Monoisotopic Mass: 189.96554165
• SMILES: c1cc(ccc1OC(=S)Cl)F
• Canonical SMILES: ClC(=S)Oc1ccc(cc1)F
• InChI: InChI=1S/C7H4ClFOS/c8-7(11)10-6-3-1-5(9)2-4-6/h1-4H
• InChIKey: HZBXSUFBKXPOAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluorophenyl chloromethanethioate
• IUPAC Traditional name: 4-fluorophenyl chloromethanethioate
• Synonyms: 4-Fluorophenyl chlorothionoformate; 4-氟苯基氯硫代甲酸酯

Database IDs

• CAS Number: 42908-73-6
• MDL Number: MFCD00134402
• PubChem SID: 24863340; 162232385
• PubChem CID: 5045332

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.619805
• LogD (pH = 7.4): 3.619805
• Log P: 3.619805
• Molar Refractivity: 46.1107 cm^3
• Polarizability: 17.853218 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94-95 °C/10 mmHg(lit.)
• Flash Point: 183.2 °F; 84 °C
• Density: 1.363 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.558(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2922
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2922 8/PG 3

Product Information

• Purity: 98%
• Linear Formula: ClC(S)OC6H4F

DETAILS

Sigma Aldrich - 374814

Packaging
1 g in glass bottle