chloro(methylsulfanyl)methanone

• ChemBase ID: 151176
• Molecular Formular: C2H3ClOS
• Molecular Mass: 110.56262
• Monoisotopic Mass: 109.9593134
• SMILES: CSC(=O)Cl
• Canonical SMILES: CSC(=O)Cl
• InChI: InChI=1S/C2H3ClOS/c1-5-2(3)4/h1H3
• InChIKey: YPSUCTSXOROPBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: chloro(methylsulfanyl)methanone
• IUPAC Traditional name: chloro(methylsulfanyl)methanone
• Synonyms: Methyl chlorothiolformate; 氯硫醇甲酸甲酯

Database IDs

• CAS Number: 18369-83-0
• MDL Number: MFCD00015516
• PubChem SID: 24862475; 162245333
• PubChem CID: 17772

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6839045
• LogD (pH = 7.4): 1.6839045
• Log P: 1.6839045
• Molar Refractivity: 24.4215 cm^3
• Polarizability: 9.551623 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110 °C(lit.)
• Flash Point: 31 °C; 87.8 °F
• Density: 1.288 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.49(lit.)

Safety Information

• RTECS: LQ7000000
• European Hazard Symbols: Corrosive (C)
• UN Number: 2920
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 10-20/21/22-34-52/53
• Safety Statements: 26-36/37/39-45-61
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302 + H312-H314-H331-H412
• GHS Precautionary statements: P261-P273-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 2920 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%
• Impurities: ~4% dimethyl disulfide
• Linear Formula: ClCOSCH3

DETAILS

Sigma Aldrich - 365017

Packaging
1 g in ampule