2-chlorobutanamide

• ChemBase ID: 295740
• Molecular Formular: C4H8ClNO
• Molecular Mass: 121.56542
• Monoisotopic Mass: 121.02944156
• SMILES: CCC(C(=O)N)Cl
• Canonical SMILES: CCC(C(=O)N)Cl
• InChI: InChI=1S/C4H8ClNO/c1-2-3(5)4(6)7/h3H,2H2,1H3,(H2,6,7)
• InChIKey: VJIOSCMTZVXQQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorobutanamide
• IUPAC Traditional name: 2-chlorobutanamide
• Synonyms: 2-Chlorobutyramide; 2-CHLOROBUTYRAMIDE; 2-氯丁酰胺

Database IDs

• CAS Number: 42252-34-6; 7462-73-9
• MDL Number: MFCD00041477
• Beilstein Number: 1745706
• PubChem SID: 180681271
• PubChem CID: 344969

CALCULATED PROPERTIES

• Acid pKa: 13.480508
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.5983421
• LogD (pH = 7.4): 0.5983424
• Log P: 0.5983421
• Molar Refractivity: 28.237 cm^3
• Polarizability: 11.20696 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-76°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%