2-amino-1-(4-bromophenyl)ethan-1-one hydrochloride

• ChemBase ID: 39933
• Molecular Formular: C8H9BrClNO
• Molecular Mass: 250.52016
• Monoisotopic Mass: 248.95560359
• SMILES: C(=O)(c1ccc(cc1)Br)CN.Cl
• Canonical SMILES: NCC(=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-amino-1-(4-bromophenyl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(4-bromophenyl)ethanone hydrochloride
• Synonyms: 2-Amino-1-(4-bromophenyl)-1-ethanone hydrochloride; 2-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
• PubChem SID: 24865994; 161003240
• PubChem CID: 2798216

CALCULATED PROPERTIES

• Acid pKa: 18.230852
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.40364465
• LogD (pH = 7.4): 1.1233541
• Log P: 1.3755162
• Molar Refractivity: 47.4433 cm^3
• Polarizability: 18.385132 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274 - 276 °C; 274-276°C; 280-285(dec.)°C; 285 °C (dec.)(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• RTECS: AM5840000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 96%; 98%
• Linear Formula: BrC6H4COCH2NH2·HCl

DETAILS

Sigma Aldrich - 415340

Packaging
1, 5 g in glass bottle