2-amino-1-(4-bromophenyl)ethan-1-ol

• ChemBase ID: 40192
• Molecular Formular: C8H10BrNO
• Molecular Mass: 216.0751
• Monoisotopic Mass: 214.99457595
• SMILES: c1(ccc(cc1)Br)C(O)CN
• Canonical SMILES: NCC(c1ccc(cc1)Br)O
• InChI: InChI=1S/C8H10BrNO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,8,11H,5,10H2
• InChIKey: RETMUAMXYIIWAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-bromophenyl)ethan-1-ol
• IUPAC Traditional name: 2-amino-1-(4-bromophenyl)ethanol
• Synonyms: 2-Amino-1-(4-bromophenyl)-1-ethanol; 2-Amino-1-(4-bromophenyl)ethan-1-ol; 4-Bromo-beta-hydroxyphenethylamine

Database IDs

• CAS Number: 41147-82-4
• MDL Number: MFCD08276931
• PubChem SID: 162044955
• PubChem CID: 13728942

CALCULATED PROPERTIES

• Acid pKa: 14.096199
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6963376
• LogD (pH = 7.4): -0.47259304
• Log P: 1.2374319
• Molar Refractivity: 48.1167 cm^3
• Polarizability: 18.93327 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113 °C; 111-113°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%