3-(2-bromo-5-methoxyphenyl)-3-oxopropanenitrile

• ChemBase ID: 101559
• Molecular Formular: C10H8BrNO2
• Molecular Mass: 254.08002
• Monoisotopic Mass: 252.9738405
• SMILES: c1(C(=O)CC#N)c(ccc(c1)OC)Br
• Canonical SMILES: COc1cc(C(=O)CC#N)c(cc1)Br
• InChI: InChI=1S/C10H8BrNO2/c1-14-7-2-3-9(11)8(6-7)10(13)4-5-12/h2-3,6H,4H2,1H3
• InChIKey: NVZISNDFOXXQSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromo-5-methoxyphenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(2-bromo-5-methoxyphenyl)-3-oxopropanenitrile
• Synonyms: 3-(2-bromo-5-methoxyphenyl)-3-oxopropanenitrile

Database IDs

• CAS Number: 175136-65-9
• MDL Number: MFCD00173828
• PubChem SID: 162087589
• PubChem CID: 2804251

CALCULATED PROPERTIES

• Acid pKa: 8.200232
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0912876
• LogD (pH = 7.4): 2.0283577
• Log P: 2.092152
• Molar Refractivity: 55.8702 cm^3
• Polarizability: 21.161482 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%