(butan-2-ylsulfanyl)(chloro)methanone

• ChemBase ID: 135482
• Molecular Formular: C5H9ClOS
• Molecular Mass: 152.64236
• Monoisotopic Mass: 152.00626359
• SMILES: CCC(C)SC(=O)Cl
• Canonical SMILES: CC(SC(=O)Cl)CC
• InChI: InChI=1S/C5H9ClOS/c1-3-4(2)8-5(6)7/h4H,3H2,1-2H3
• InChIKey: QMEKFEIJHUSKSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butan-2-ylsulfanyl)(chloro)methanone
• IUPAC Traditional name: chloro(sec-butylsulfanyl)methanone
• Synonyms: S-sec-Butyl chlorothioformate; S-仲丁基硫代氯甲酸酯

Database IDs

• CAS Number: 52805-29-5
• MDL Number: MFCD08705303
• PubChem SID: 162229756; 24885108
• PubChem CID: 13295036

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.772254
• LogD (pH = 7.4): 2.772254
• Log P: 2.772254
• Molar Refractivity: 38.2113 cm^3
• Polarizability: 15.017639 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 123.8 °F; 51 °C
• Density: 1.1070 g/mL at 25 °C
• Refractive Index: n20/D 1.4773

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2920
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 10-22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-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 2920 8/PG 2

Product Information

• Purity: 96%
• Linear Formula: CH3CH2CH(CH3)SCOCl

DETAILS

Sigma Aldrich - 672080

Packaging
5 g in glass bottle