2-chloro-N,N-bis(propan-2-yl)acetamide

• ChemBase ID: 80429
• Molecular Formular: C8H16ClNO
• Molecular Mass: 177.67174
• Monoisotopic Mass: 177.09204182
• SMILES: N(C(=O)CCl)(C(C)C)C(C)C
• Canonical SMILES: ClCC(=O)N(C(C)C)C(C)C
• InChI: InChI=1S/C8H16ClNO/c1-6(2)10(7(3)4)8(11)5-9/h6-7H,5H2,1-4H3
• InChIKey: CPQZQZNYTZXXBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N,N-bis(propan-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N,N-diisopropylacetamide
• Synonyms: N1,N1-diisopropyl-2-chloroacetamide; 2-chloro-N,N-diisopropylacetamide

Database IDs

• CAS Number: 7403-66-9
• MDL Number: MFCD00027372
• PubChem SID: 162067549
• PubChem CID: 139013

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5011736
• LogD (pH = 7.4): 1.5011736
• Log P: 1.5011736
• Molar Refractivity: 47.3473 cm^3
• Polarizability: 18.512001 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.487

Product Information

• Purity: 95%