3-(4-bromophenyl)oxetan-3-amine hydrochloride

• ChemBase ID: 90684
• Molecular Formular: C9H11BrClNO
• Molecular Mass: 264.54674
• Monoisotopic Mass: 262.97125366
• SMILES: O1CC(c2ccc(cc2)Br)(C1)N.Cl
• Canonical SMILES: NC1(COC1)c1ccc(cc1)Br.Cl
• InChI: InChI=1S/C9H10BrNO.ClH/c10-8-3-1-7(2-4-8)9(11)5-12-6-9;/h1-4H,5-6,11H2;1H
• InChIKey: DKZUAEMOFJABIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)oxetan-3-amine hydrochloride
• IUPAC Traditional name: 3-(4-bromophenyl)oxetan-3-amine hydrochloride
• Synonyms: 3-(4-Bromophenyl)oxetan-3-amine hydrochloride; 1-(3-Aminooxetan-3-yl)-4-bromobenzene hydrochloride; 3-Amino-3-(4-bromophenyl)oxetane hydrochloride

Database IDs

• CAS Number: 1349718-53-1
• MDL Number: MFCD19687804
• PubChem SID: 162077439
• PubChem CID: 56604665

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9562261
• LogD (pH = 7.4): 0.70074236
• Log P: 1.6328022
• Molar Refractivity: 50.7885 cm^3
• Polarizability: 20.11658 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234-236°C

Safety Information

• Storage Warning: Harmful