(phenylsulfanyl)methanecarbothioyl chloride

• ChemBase ID: 150890
• Molecular Formular: C7H5ClS2
• Molecular Mass: 188.6976
• Monoisotopic Mass: 187.95211984
• SMILES: c1ccc(cc1)SC(=S)Cl
• Canonical SMILES: ClC(=S)Sc1ccccc1
• InChI: InChI=1S/C7H5ClS2/c8-7(9)10-6-4-2-1-3-5-6/h1-5H
• InChIKey: XEXIHCWFFNGQDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (phenylsulfanyl)methanecarbothioyl chloride
• IUPAC Traditional name: (phenylsulfanyl)methanecarbothioyl chloride
• Synonyms: Phenyl chlorodithioformate; 氯代二硫代甲酸苯基酯

Database IDs

• CAS Number: 16911-89-0
• MDL Number: MFCD00013429
• PubChem SID: 24859763; 162245050
• PubChem CID: 592675

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3259377
• LogD (pH = 7.4): 4.3259377
• Log P: 4.3259377
• Molar Refractivity: 51.5898 cm^3
• Polarizability: 20.526041 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 135 °C/15 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.331 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.6688(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1760
• 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; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: P280-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 1760 8/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Linear Formula: ClCS2C6H5

DETAILS

Sigma Aldrich - 328987

Packaging
10 g in glass bottle