(1S)-1-(3-bromophenyl)ethan-1-amine hydrochloride

• ChemBase ID: 797937
• Molecular Formular: C8H11BrClN
• Molecular Mass: 236.53664
• Monoisotopic Mass: 234.97633904
• SMILES: Cl.[C@@H](C)(N)c1cc(ccc1)Br
• Canonical SMILES: Brc1cccc(c1)[C@@H](N)C.Cl
• InChI: InChI=1S/C8H10BrN.ClH/c1-6(10)7-3-2-4-8(9)5-7;/h2-6H,10H2,1H3;1H/t6-;/m0./s1
• InChIKey: JEZBIRPQFCGDRY-RGMNGODLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(3-bromophenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: (1S)-1-(3-bromophenyl)ethanamine hydrochloride
• Synonyms: (S)-1-(3-bromophenyl)ethanamine hydrochloride

Database IDs

• CAS Number: 139305-96-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.71593034
• LogD (pH = 7.4): 0.10885324
• Log P: 2.2843418
• Molar Refractivity: 46.573 cm^3
• Polarizability: 18.25137 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%