2-chlorobutanoyl chloride

• ChemBase ID: 302233
• Molecular Formular: C4H6Cl2O
• Molecular Mass: 140.99584
• Monoisotopic Mass: 139.97957017
• SMILES: CCC(C(=O)Cl)Cl
• Canonical SMILES: CCC(C(=O)Cl)Cl
• InChI: InChI=1S/C4H6Cl2O/c1-2-3(5)4(6)7/h3H,2H2,1H3
• InChIKey: KVQJVAOMYWTLEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorobutanoyl chloride
• IUPAC Traditional name: 2-chlorobutanoyl chloride
• Synonyms: 2-Chlorobutyryl chloride; 2-氯丁酰氯

Database IDs

• CAS Number: 7623-11-2
• EC Number: 000-000-0
• MDL Number: MFCD00041409
• Beilstein Number: 741947

CALCULATED PROPERTIES

• Acid pKa: 17.806047
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9386144
• LogD (pH = 7.4): 1.9386144
• Log P: 1.9386144
• Molar Refractivity: 30.2733 cm^3
• Polarizability: 11.997708 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 138-140°C
• Density: 1.236
• Refractive Index: 1.4510

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: tech. 85%