2-chloropropanamide

• ChemBase ID: 58220
• Molecular Formular: C3H6ClNO
• Molecular Mass: 107.53884
• Monoisotopic Mass: 107.0137915
• SMILES: C(=O)(C(Cl)C)N
• Canonical SMILES: CC(C(=O)N)Cl
• InChI: InChI=1S/C3H6ClNO/c1-2(4)3(5)6/h2H,1H3,(H2,5,6)
• InChIKey: OEZPDHRXGCLGKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloropropanamide
• IUPAC Traditional name: 2-chloropropanamide
• Synonyms: 2-Chloropropionamide; 2-Chloropropanamide; 2-氯丙酰胺

Database IDs

• CAS Number: 27816-36-0
• EC Number: 248-671-0
• MDL Number: MFCD00008016
• PubChem SID: 24851544; 162062983
• PubChem CID: 94385

CALCULATED PROPERTIES

• Acid pKa: 13.204213
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.07581973
• LogD (pH = 7.4): 0.075820334
• Log P: 0.07581972
• Molar Refractivity: 23.713 cm^3
• Polarizability: 9.395033 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-81 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false

Product Information

• Purity: 98%
• Linear Formula: CH3CH(Cl)CONH2

DETAILS

Sigma Aldrich - 192392

Packaging
10 g in poly bottle