2-bromo-N-phenylpropanamide

• ChemBase ID: 84971
• Molecular Formular: C9H10BrNO
• Molecular Mass: 228.0858
• Monoisotopic Mass: 226.99457595
• SMILES: N(c1ccccc1)C(=O)C(Br)C
• Canonical SMILES: CC(C(=O)Nc1ccccc1)Br
• InChI: InChI=1S/C9H10BrNO/c1-7(10)9(12)11-8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)
• InChIKey: OPPUMGDCQYPOSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-phenylpropanamide
• IUPAC Traditional name: 2-bromo-N-phenylpropanamide
• Synonyms: N1-phenyl-2-bromopropanamide; 2-Bromo-N-phenylpropionamide; 2-溴-N-苯基丙酰胺

Database IDs

• CAS Number: 94347-34-9
• MDL Number: MFCD00012228
• PubChem SID: 162072087; 24862515
• PubChem CID: 99113

CALCULATED PROPERTIES

• Acid pKa: 13.543746
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5025594
• LogD (pH = 7.4): 2.5025592
• Log P: 2.5025594
• Molar Refractivity: 53.1516 cm^3
• Polarizability: 19.76529 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-102 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 98%
• Linear Formula: CH3CH(Br)CONHC6H5