(tert-butylsulfanyl)(chloro)methanone

• ChemBase ID: 141031
• Molecular Formular: C5H9ClOS
• Molecular Mass: 152.64236
• Monoisotopic Mass: 152.00626359
• SMILES: CC(C)(C)SC(=O)Cl
• Canonical SMILES: ClC(=O)SC(C)(C)C
• InChI: InChI=1S/C5H9ClOS/c1-5(2,3)8-4(6)7/h1-3H3
• InChIKey: IFVLGABUISIOQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (tert-butylsulfanyl)(chloro)methanone
• IUPAC Traditional name: (tert-butylsulfanyl)(chloro)methanone
• Synonyms: S-tert-Butyl chlorothioformate; S-叔丁基硫代氯甲酸酯

Database IDs

• CAS Number: 13889-95-7
• MDL Number: MFCD09265068
• PubChem SID: 162235267; 24885134
• PubChem CID: 12469464

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4265304
• LogD (pH = 7.4): 2.4265304
• Log P: 2.4265304
• Molar Refractivity: 38.3747 cm^3
• Polarizability: 15.0182705 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 32 °C/5 mmHg
• Flash Point: 33 °C; 91.4 °F
• Density: 0.967 g/mL at 25 °C
• Refractive Index: n20/D 1.4727

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2924
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-35
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-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 2924 3/PG 3

Product Information

• Purity: 96%
• Linear Formula: (CH3)3CSCOCl

DETAILS

Sigma Aldrich - 672939

Packaging
5 g in glass bottle