1-(3-bromophenyl)cyclopropan-1-amine

• ChemBase ID: 293476
• Molecular Formular: C9H10BrN
• Molecular Mass: 212.0864
• Monoisotopic Mass: 210.99966133
• SMILES: NC1(c2cccc(Br)c2)CC1
• Canonical SMILES: Brc1cccc(c1)C1(N)CC1
• InChI: InChI=1S/C9H10BrN/c10-8-3-1-2-7(6-8)9(11)4-5-9/h1-3,6H,4-5,11H2
• InChIKey: BOEYJHQOBAKCJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)cyclopropan-1-amine
• IUPAC Traditional name: 1-(3-bromophenyl)cyclopropan-1-amine
• Synonyms: 1-(3-Bromophenyl)cyclopropanamine

Database IDs

• CAS Number: 546115-65-5
• MDL Number: MFCD07374476
• PubChem SID: 180679007
• PubChem CID: 11127564

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7318716
• LogD (pH = 7.4): 0.19864388
• Log P: 2.2571
• Molar Refractivity: 49.255 cm^3
• Polarizability: 19.367075 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%