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

• ChemBase ID: 34167
• Molecular Formular: C8H10BrN
• Molecular Mass: 200.0757
• Monoisotopic Mass: 198.99966133
• SMILES: c1(cccc(c1)C(N)C)Br
• Canonical SMILES: Brc1cccc(c1)C(N)C
• InChI: InChI=1S/C8H10BrN/c1-6(10)7-3-2-4-8(9)5-7/h2-6H,10H2,1H3
• InChIKey: LIBZHYLTOAGURM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 176707-77-0; 74877-08-0
• MDL Number: MFCD07780647
• PubChem SID: 160997474
• PubChem CID: 16785764

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

Physical Property

• Hydrophobicity(logP): 2.266

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%