3-(3-bromophenyl)-3-oxopropanenitrile

• ChemBase ID: 40203
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: c1(cccc(c1)C(=O)CC#N)Br
• Canonical SMILES: N#CCC(=O)c1cccc(c1)Br
• InChI: InChI=1S/C9H6BrNO/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6H,4H2
• InChIKey: VBFNSHGLANEMRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromophenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(3-bromophenyl)-3-oxopropanenitrile
• Synonyms: 3-(3-Bromophenyl)-3-oxopropanenitrile; 3-Bromobenzoylacetonitrile; 3-(3-Bromophenyl)-3-oxopropanenitrile

Database IDs

• CAS Number: 70591-86-5
• MDL Number: MFCD02260778
• PubChem SID: 162044966
• PubChem CID: 2756839

CALCULATED PROPERTIES

• Acid pKa: 8.633667
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2495046
• LogD (pH = 7.4): 2.2252023
• Log P: 2.2498233
• Molar Refractivity: 49.407 cm^3
• Polarizability: 18.595886 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95 °C; 93-95°C; 94 - 96°C
• Hydrophobicity(logP): 1.658

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%