chloro(propylsulfanyl)methanone

• ChemBase ID: 140954
• Molecular Formular: C4H7ClOS
• Molecular Mass: 138.61578
• Monoisotopic Mass: 137.99061352
• SMILES: CCCSC(=O)Cl
• Canonical SMILES: CCCSC(=O)Cl
• InChI: InChI=1S/C4H7ClOS/c1-2-3-7-4(5)6/h2-3H2,1H3
• InChIKey: FYOPSYJKEHWOBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: chloro(propylsulfanyl)methanone
• IUPAC Traditional name: S-propyl chlorothioformate
• Synonyms: (Propylthio)carbonyl chloride; S-Propyl thiochloroformate; S-Propyl chlorothioformate; (丙硫基)羰酰氯; S-丙基硫代氯甲酸酯; S-丙基氯硫代甲酸酯

Database IDs

• CAS Number: 13889-92-4
• EC Number: 237-656-4
• MDL Number: MFCD00018807
• PubChem SID: 24885001; 162235191
• PubChem CID: 26323

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.459457
• LogD (pH = 7.4): 2.459457
• Log P: 2.459457
• Molar Refractivity: 33.7433 cm^3
• Polarizability: 13.189743 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 37 °C/8 mmHg
• Flash Point: 118.4 °F; 48 °C
• Density: 1.149 g/mL at 25 °C
• Refractive Index: n20/D 1.4807

Safety Information

• RTECS: LQ7005000
• 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: 28-36/37/39-45
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%
• Linear Formula: CH3CH2CH2SCOCl

DETAILS

Sigma Aldrich - 668788

Packaging
5 g in glass bottle