(1S)-1-(4-bromophenyl)ethan-1-amine

• ChemBase ID: 797905
• Molecular Formular: C8H10BrN
• Molecular Mass: 200.0757
• Monoisotopic Mass: 198.99966133
• SMILES: [C@@H](C)(N)c1ccc(cc1)Br
• Canonical SMILES: C[C@@H](c1ccc(cc1)Br)N
• InChI: InChI=1S/C8H10BrN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3/t6-/m0/s1
• InChIKey: SOZMSEPDYJGBEK-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(4-bromophenyl)ethan-1-amine
• IUPAC Traditional name: (1S)-1-(4-bromophenyl)ethanamine
• Synonyms: (S)-1-(4-bromophenyl)ethanamine

Database IDs

• CAS Number: 27298-97-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.71927756
• LogD (pH = 7.4): 0.06774434
• Log P: 2.2843418
• Molar Refractivity: 46.573 cm^3
• Polarizability: 18.251343 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 93%; 96%