N-tert-butyl-3-chloropropanamide

• ChemBase ID: 57282
• Molecular Formular: C7H14ClNO
• Molecular Mass: 163.64516
• Monoisotopic Mass: 163.07639175
• SMILES: C(=O)(NC(C)(C)C)CCCl
• Canonical SMILES: ClCCC(=O)NC(C)(C)C
• InChI: InChI=1S/C7H14ClNO/c1-7(2,3)9-6(10)4-5-8/h4-5H2,1-3H3,(H,9,10)
• InChIKey: KZXIRPZPFZEMJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-3-chloropropanamide
• IUPAC Traditional name: N-tert-butyl-3-chloropropanamide
• Synonyms: N-(tert-Butyl)-3-chloropropanamide

Database IDs

• CAS Number: 100859-81-2
• MDL Number: MFCD01353566
• PubChem SID: 162062045
• PubChem CID: 347117

CALCULATED PROPERTIES

• Acid pKa: 14.260821
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.021704
• LogD (pH = 7.4): 1.0217038
• Log P: 1.021704
• Molar Refractivity: 42.6208 cm^3
• Polarizability: 16.677328 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false