2-bromo-N,N-dimethylacetamide

• ChemBase ID: 32413
• Molecular Formular: C4H8BrNO
• Molecular Mass: 166.01642
• Monoisotopic Mass: 164.97892588
• SMILES: C(=O)(N(C)C)CBr
• Canonical SMILES: BrCC(=O)N(C)C
• InChI: InChI=1S/C4H8BrNO/c1-6(2)4(7)3-5/h3H2,1-2H3
• InChIKey: QPIOVNJLOVNTMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N,N-dimethylacetamide
• IUPAC Traditional name: 2-bromo-N,N-dimethylacetamide
• Synonyms: 2-Bromo-N,N-dimethylacetamide

Database IDs

• CAS Number: 5468-77-9
• MDL Number: MFCD12026683
• PubChem SID: 160995720
• PubChem CID: 225544

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.13990287
• LogD (pH = 7.4): 0.13990287
• Log P: 0.13990287
• Molar Refractivity: 31.996 cm^3
• Polarizability: 12.237456 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.049

Safety Information

• Storage Warning: LACHRYMATOR, CORROSIVE, AVOID SKIN CONTACT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%