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

• ChemBase ID: 54369
• Molecular Formular: C8H5ClN2O2
• Molecular Mass: 196.5905
• Monoisotopic Mass: 196.00395509
• SMILES: [N+](=O)(c1cc(c(cc1)Cl)CC#N)[O-]
• Canonical SMILES: N#CCc1cc(ccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C8H5ClN2O2/c9-8-2-1-7(11(12)13)5-6(8)3-4-10/h1-2,5H,3H2
• InChIKey: WJBQLIYKDHDLGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-5-nitrophenyl)acetonitrile
• IUPAC Traditional name: 2-(2-chloro-5-nitrophenyl)acetonitrile
• Synonyms: 2-(2-Chloro-5-nitrophenyl)acetonitrile

Database IDs

• CAS Number: 52427-02-8
• MDL Number: MFCD18393747
• PubChem SID: 162059132
• PubChem CID: 53396322

CALCULATED PROPERTIES

• Acid pKa: 11.374933
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2129712
• LogD (pH = 7.4): 2.212926
• Log P: 2.212972
• Molar Refractivity: 48.4744 cm^3
• Polarizability: 17.690096 Å^3
• Polar Surface Area: 69.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 100 °C; 97-100°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%