(butylsulfanyl)(chloro)methanone

• ChemBase ID: 140421
• Molecular Formular: C5H9ClOS
• Molecular Mass: 152.64236
• Monoisotopic Mass: 152.00626359
• SMILES: CCCCSC(=O)Cl
• Canonical SMILES: CCCCSC(=O)Cl
• InChI: InChI=1S/C5H9ClOS/c1-2-3-4-8-5(6)7/h2-4H2,1H3
• InChIKey: YGLZPZAKCIKQKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butylsulfanyl)(chloro)methanone
• IUPAC Traditional name: (butylsulfanyl)(chloro)methanone
• Synonyms: (Butylthio)carbonyl chloride; S-Butyl chlorothioformate; (丁基硫代)羰基氯; S-丁基硫代氯甲酸酯

Database IDs

• CAS Number: 13889-94-6
• MDL Number: MFCD00013652
• PubChem SID: 162234665; 24885133
• PubChem CID: 13295035

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9040256
• LogD (pH = 7.4): 2.9040256
• Log P: 2.9040256
• Molar Refractivity: 38.3443 cm^3
• Polarizability: 15.016948 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 49 °C/0.7 mmHg
• Density: 0.985 g/mL
• Refractive Index: n20/D 1.479

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2920
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• 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 2920 8/PG 2

Product Information

• Purity: 96%
• Linear Formula: CH3(CH2)3SCOCl

DETAILS

Sigma Aldrich - 672912

Packaging
5 g in glass bottle