2-(5-chloro-2-nitrophenyl)acetonitrile

• ChemBase ID: 79632
• Molecular Formular: C8H5ClN2O2
• Molecular Mass: 196.5905
• Monoisotopic Mass: 196.00395509
• SMILES: [N+](=O)(c1c(cc(cc1)Cl)CC#N)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1CC#N)Cl
• InChI: InChI=1S/C8H5ClN2O2/c9-7-1-2-8(11(12)13)6(5-7)3-4-10/h1-2,5H,3H2
• InChIKey: RSTBSJBPGRATIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-2-nitrophenyl)acetonitrile
• IUPAC Traditional name: 2-(5-chloro-2-nitrophenyl)acetonitrile
• Synonyms: 5-Chloro-2-nitrophenylacetonitrile; 2-(5-CHLORO-2-NITROPHENYL)ACETONITRILE

Database IDs

• CAS Number: 72301-65-6
• MDL Number: MFCD00114693
• PubChem SID: 162044395
• PubChem CID: 2775268

CALCULATED PROPERTIES

• Acid pKa: 10.379223
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2129662
• LogD (pH = 7.4): 2.212517
• Log P: 2.212972
• Molar Refractivity: 47.4702 cm^3
• Polarizability: 17.686962 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%