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

• ChemBase ID: 90678
• Molecular Formular: C9H11BrClN
• Molecular Mass: 248.54734
• Monoisotopic Mass: 246.97633904
• SMILES: NC1(c2cc(ccc2)Br)CC1.Cl
• Canonical SMILES: Brc1cccc(c1)C1(N)CC1.Cl
• InChI: InChI=1S/C9H10BrN.ClH/c10-8-3-1-2-7(6-8)9(11)4-5-9;/h1-3,6H,4-5,11H2;1H
• InChIKey: UWXABAPQDJQLKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)cyclopropan-1-amine hydrochloride
• IUPAC Traditional name: 1-(3-bromophenyl)cyclopropan-1-amine hydrochloride
• Synonyms: 1-Amino-1-(3-bromophenyl)cyclopropane hydrochloride; 1-(1-Aminocycloprop-1-yl)-3-bromobenzene; 1-(3-Bromophenyl)cyclopropan-1-amine hydrochloride

Database IDs

• CAS Number: 597563-15-0
• MDL Number: MFCD11616353
• PubChem SID: 162077438
• PubChem CID: 53256955

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

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 2.301

Safety Information

• Storage Warning: Harmful/Light Sensitive

Product Information

• Purity: 95%