1-(3-bromophenyl)propan-2-amine

• ChemBase ID: 265159
• Molecular Formular: C9H12BrN
• Molecular Mass: 214.10228
• Monoisotopic Mass: 213.01531139
• SMILES: c1(cc(Br)ccc1)CC(N)C
• Canonical SMILES: CC(Cc1cccc(c1)Br)N
• InChI: InChI=1S/C9H12BrN/c1-7(11)5-8-3-2-4-9(10)6-8/h2-4,6-7H,5,11H2,1H3
• InChIKey: ATRSAWXXYCBXLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)propan-2-amine
• IUPAC Traditional name: 1-(3-bromophenyl)propan-2-amine
• Synonyms: 1-(3-bromophenyl)propan-2-amine

Database IDs

• MDL Number: MFCD08452658
• PubChem SID: 164321069
• PubChem CID: 15061891

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.44534463
• LogD (pH = 7.4): 0.11286256
• Log P: 2.573003
• Molar Refractivity: 51.328 cm^3
• Polarizability: 20.007273 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 72°C
• Hydrophobicity(logP): 2.605

Product Information

• Purity: 95%