1-(4-bromophenyl)propan-1-amine

• ChemBase ID: 238766
• Molecular Formular: C9H12BrN
• Molecular Mass: 214.10228
• Monoisotopic Mass: 213.01531139
• SMILES: c1(ccc(cc1)Br)C(N)CC
• Canonical SMILES: CCC(c1ccc(cc1)Br)N
• InChI: InChI=1S/C9H12BrN/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,9H,2,11H2,1H3
• InChIKey: WKPWFAZJGVXPCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)propan-1-amine
• IUPAC Traditional name: 1-(4-bromophenyl)propan-1-amine
• Synonyms: 1-(4-bromophenyl)propan-1-amine

Database IDs

• CAS Number: 74877-09-1
• MDL Number: MFCD06655172
• PubChem SID: 164294676
• PubChem CID: 3432895

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.1993529
• LogD (pH = 7.4): 0.55565417
• Log P: 2.8068643
• Molar Refractivity: 51.097 cm^3
• Polarizability: 20.077318 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.795

Product Information

• Purity: 95%