N-tert-butyl-2-chloropropanamide

• ChemBase ID: 57284
• Molecular Formular: C7H14ClNO
• Molecular Mass: 163.64516
• Monoisotopic Mass: 163.07639175
• SMILES: C(=O)(NC(C)(C)C)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)NC(C)(C)C
• InChI: InChI=1S/C7H14ClNO/c1-5(8)6(10)9-7(2,3)4/h5H,1-4H3,(H,9,10)
• InChIKey: CLONYWVXLVFSMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-chloropropanamide
• IUPAC Traditional name: N-tert-butyl-2-chloropropanamide
• Synonyms: N-(tert-Butyl)-2-chloropropanamide

Database IDs

• CAS Number: 94318-74-8
• MDL Number: MFCD08444159
• PubChem SID: 162062047
• PubChem CID: 13171457

CALCULATED PROPERTIES

• Acid pKa: 13.238411
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3534554
• LogD (pH = 7.4): 1.3534548
• Log P: 1.3534554
• Molar Refractivity: 42.4153 cm^3
• Polarizability: 16.680826 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 1.301

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%