1-(2-bromophenyl)ethan-1-amine

• ChemBase ID: 236173
• Molecular Formular: C8H10BrN
• Molecular Mass: 200.0757
• Monoisotopic Mass: 198.99966133
• SMILES: c1(c(Br)cccc1)C(N)C
• Canonical SMILES: CC(c1ccccc1Br)N
• InChI: InChI=1S/C8H10BrN/c1-6(10)7-4-2-3-5-8(7)9/h2-6H,10H2,1H3
• InChIKey: DSAXBVQQKYZELF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromophenyl)ethan-1-amine
• IUPAC Traditional name: 1-(2-bromophenyl)ethanamine
• Synonyms: 1-(2-Bromophenyl)ethylamine; 1-(2-bromophenyl)ethanamine

Database IDs

• CAS Number: 113899-55-1
• MDL Number: MFCD05215385
• PubChem SID: 164292083
• PubChem CID: 3825290

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7049604
• LogD (pH = 7.4): 0.22284165
• Log P: 2.2843418
• Molar Refractivity: 46.573 cm^3
• Polarizability: 18.25221 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.266

Product Information

• Purity: 95%; 95+%; 96%; 97%