2-(4-bromophenyl)-2-oxoethan-1-aminium chloride

• ChemBase ID: 301957
• Molecular Formular: C8H9BrClNO
• Molecular Mass: 250.52016
• Monoisotopic Mass: 248.95560359
• SMILES: c1cc(ccc1C(=O)C[NH3+])Br.[Cl-]
• Canonical SMILES: [NH3+]CC(=O)c1ccc(cc1)Br.[Cl-]
• InChI: InChI=1S/C8H8BrNO.ClH/c9-7-3-1-6(2-4-7)8(11)5-10;/h1-4H,5,10H2;1H
• InChIKey: ROAVTVXTYFSQEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-2-oxoethan-1-aminium chloride
• IUPAC Traditional name: 2-(4-bromophenyl)-2-oxoethanaminium chloride
• Synonyms: alpha-Amino-4-bromoacetophenone hydrochloride; 4-Bromophenacylamine hydrochloride; 2-Amino-4'-bromoacetophenone hydrochloride; 2-氨基-4'-溴苯乙酮 盐酸盐

Database IDs

• CAS Number: 5467-72-1
• EC Number: 226-778-3
• MDL Number: MFCD00051998
• Beilstein Number: 3630035

CALCULATED PROPERTIES

• Acid pKa: 18.230852
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.40364465
• LogD (pH = 7.4): 1.1233541
• Log P: 1.3755162
• Molar Refractivity: 58.7361 cm^3
• Polarizability: 18.341455 Å^3
• Polar Surface Area: 44.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280-283°C

Safety Information

• RTECS: AM5840000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%