1-(4-bromophenyl)cyclopropan-1-amine

• ChemBase ID: 264105
• Molecular Formular: C9H10BrN
• Molecular Mass: 212.0864
• Monoisotopic Mass: 210.99966133
• SMILES: C1(CC1)(c1ccc(cc1)Br)N
• Canonical SMILES: NC1(CC1)c1ccc(cc1)Br
• InChI: InChI=1S/C9H10BrN/c10-8-3-1-7(2-4-8)9(11)5-6-9/h1-4H,5-6,11H2
• InChIKey: PGTDLVUAYUMZNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)cyclopropan-1-amine
• IUPAC Traditional name: 1-(4-bromophenyl)cyclopropan-1-amine
• Synonyms: 1-(4-bromophenyl)cyclopropan-1-amine; 1-(4-Bromophenyl)cyclopropanamine

Database IDs

• CAS Number: 345965-54-0
• MDL Number: MFCD07374473
• PubChem SID: 164320015
• PubChem CID: 18710195

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7362458
• LogD (pH = 7.4): 0.15670487
• Log P: 2.2571
• Molar Refractivity: 49.255 cm^3
• Polarizability: 19.367048 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.301

Product Information

• Purity: 95%; 95+%; 98%