propanoyl chloride

• ChemBase ID: 123378
• Molecular Formular: C3H5ClO
• Molecular Mass: 92.5242
• Monoisotopic Mass: 92.00289246
• SMILES: C(=O)(Cl)CC
• Canonical SMILES: CCC(=O)Cl
• InChI: InChI=1S/C3H5ClO/c1-2-3(4)5/h2H2,1H3
• InChIKey: RZWZRACFZGVKFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propanoyl chloride
• IUPAC Traditional name: propanoyl chloride
• Synonyms: propionyl chloride; Propionyl chloride; 丙酰氯

Database IDs

• CAS Number: 79-03-8
• EC Number: 201-170-0
• MDL Number: MFCD00000745
• Beilstein Number: 385632
• Merck Index: 147828
• PubChem SID: 24898602; 162217731
• PubChem CID: 62324

CALCULATED PROPERTIES

• Acid pKa: 19.905334
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0105197
• LogD (pH = 7.4): 1.0105197
• Log P: 1.0105197
• Molar Refractivity: 21.1291 cm^3
• Polarizability: 8.256541 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -94 °C; -94°C
• Boiling Point: 77-79 °C(lit.); 77-79°C
• Flash Point: 11°C(51°F)
• Density: 1.059 g/mL at 25 °C(lit.); 1.061
• Refractive Index: 1.4040; n20/D 1.404(lit.)
• Vapor Density: 3.2 (vs air)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 1815; UN1815
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-14-34
• Safety Statements: 9-16-26-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H314-H331; H225-H314
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P261-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 1815 3/PG 2
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: 98%
• Linear Formula: CH3CH2COCl

DETAILS

Sigma Aldrich - P51559

Packaging
25, 500 g in glass bottle