chloro(propan-2-ylsulfanyl)methanone

• ChemBase ID: 140343
• Molecular Formular: C4H7ClOS
• Molecular Mass: 138.61578
• Monoisotopic Mass: 137.99061352
• SMILES: CC(C)SC(=O)Cl
• Canonical SMILES: CC(SC(=O)Cl)C
• InChI: InChI=1S/C4H7ClOS/c1-3(2)7-4(5)6/h3H,1-2H3
• InChIKey: RQBXSTFDPJDJDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: chloro(propan-2-ylsulfanyl)methanone
• IUPAC Traditional name: chloro(isopropylsulfanyl)methanone
• Synonyms: S-Isopropyl chlorothioformate; 硫代氯甲酸-S-异丙酯

Database IDs

• CAS Number: 13889-93-5
• MDL Number: MFCD00015517
• PubChem SID: 162234587; 24885204
• PubChem CID: 13279441

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2497315
• LogD (pH = 7.4): 2.2497315
• Log P: 2.2497315
• Molar Refractivity: 33.6873 cm^3
• Polarizability: 13.19037 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 44-44 °C/20 mmHg
• Flash Point: 104 °F; 40 °C
• Density: 1.116 g/mL at 25 °C
• Refractive Index: n20/D 1.4738

Safety Information

• 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
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H312-H314-H332
• 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 2920 8/PG 2

Product Information

• Purity: 96%
• Linear Formula: (CH3)2CHSCOCl

DETAILS

Sigma Aldrich - 674184

Packaging
5 g in glass bottle