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

• ChemBase ID: 799230
• Molecular Formular: C8H10BrN
• Molecular Mass: 200.0757
• Monoisotopic Mass: 198.99966133
• SMILES: N[C@@H](C)c1c(cccc1)Br
• Canonical SMILES: C[C@@H](c1ccccc1Br)N
• InChI: InChI=1S/C8H10BrN/c1-6(10)7-4-2-3-5-8(7)9/h2-6H,10H2,1H3/t6-/m0/s1
• InChIKey: DSAXBVQQKYZELF-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(2-bromophenyl)ethan-1-amine
• IUPAC Traditional name: (1S)-1-(2-bromophenyl)ethanamine
• Synonyms: (S)-1-(2-Bromo-phenyl)-ethylamine

Database IDs

• CAS Number: 140632-12-8

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

Product Information

• Purity: 96%