[4-(bromomethyl)phenyl]methanamine hydrobromide

• ChemBase ID: 55372
• Molecular Formular: C8H11Br2N
• Molecular Mass: 280.98764
• Monoisotopic Mass: 278.92582336
• SMILES: c1(ccc(cc1)CN)CBr.Br
• Canonical SMILES: NCc1ccc(cc1)CBr.Br
• InChI: InChI=1S/C8H10BrN.BrH/c9-5-7-1-3-8(6-10)4-2-7;/h1-4H,5-6,10H2;1H
• InChIKey: QHPODHRWGASQGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(bromomethyl)phenyl]methanamine hydrobromide
• IUPAC Traditional name: [4-(bromomethyl)phenyl]methanamine hydrobromide
• Synonyms: [4-(Bromomethyl)benzyl]amine hydrobromide

Database IDs

• CAS Number: 34403-47-9
• MDL Number: MFCD06797951
• PubChem SID: 162060135
• PubChem CID: 45790013

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1162169
• LogD (pH = 7.4): -0.17758444
• Log P: 1.8717515
• Molar Refractivity: 47.3818 cm^3
• Polarizability: 18.156803 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false