4-bromo-N,2-dimethylaniline

• ChemBase ID: 262261
• Molecular Formular: C8H10BrN
• Molecular Mass: 200.0757
• Monoisotopic Mass: 198.99966133
• SMILES: c1(c(ccc(c1)Br)NC)C
• Canonical SMILES: CNc1ccc(cc1C)Br
• InChI: InChI=1S/C8H10BrN/c1-6-5-7(9)3-4-8(6)10-2/h3-5,10H,1-2H3
• InChIKey: VCZTYYHYOULJLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N,2-dimethylaniline
• IUPAC Traditional name: 4-bromo-N,2-dimethylaniline
• Synonyms: 4-bromo-N,2-dimethylaniline

Database IDs

• CAS Number: 59557-89-0
• MDL Number: MFCD11151443
• PubChem SID: 164318171
• PubChem CID: 22042599

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6898136
• LogD (pH = 7.4): 2.7276928
• Log P: 2.728198
• Molar Refractivity: 48.9158 cm^3
• Polarizability: 17.822454 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.305

Product Information

• Purity: 95%; 95+%