2-(4-bromophenyl)propan-2-amine

• ChemBase ID: 52933
• Molecular Formular: C9H12BrN
• Molecular Mass: 214.10228
• Monoisotopic Mass: 213.01531139
• SMILES: c1(ccc(cc1)C(C)(N)C)Br
• Canonical SMILES: CC(c1ccc(cc1)Br)(N)C
• InChI: InChI=1S/C9H12BrN/c1-9(2,11)7-3-5-8(10)6-4-7/h3-6H,11H2,1-2H3
• InChIKey: IQKKTIWXHJDLFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)propan-2-amine
• IUPAC Traditional name: 2-(4-bromophenyl)propan-2-amine
• Synonyms: 2-(4-Bromophenyl)propan-2-amine; 1-(4-Bromophenyl)-1-methylethylamine

Database IDs

• CAS Number: 17797-12-5
• MDL Number: MFCD06797600
• PubChem SID: 162057696
• PubChem CID: 23009116

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.4508116
• LogD (pH = 7.4): 0.15865505
• Log P: 2.5649185
• Molar Refractivity: 51.2112 cm^3
• Polarizability: 20.076935 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.665

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%