2-(2-methyl-3-nitrophenyl)acetonitrile

• ChemBase ID: 91164
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: N#CCc1c(c(ccc1)[N+](=O)[O-])C
• Canonical SMILES: N#CCc1cccc(c1C)[N+](=O)[O-]
• InChI: InChI=1S/C9H8N2O2/c1-7-8(5-6-10)3-2-4-9(7)11(12)13/h2-4H,5H2,1H3
• InChIKey: CFNZYZHZLNOYFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-3-nitrophenyl)acetonitrile
• IUPAC Traditional name: 2-(2-methyl-3-nitrophenyl)acetonitrile
• Synonyms: 2-Methyl-3-nitrobenzyl cyanide; 2-Methyl-3-nitrophenylacetonitrile; 2-(2-methyl-3-nitrophenyl)acetonitrile; 2-Methyl-3-nitrobenzylcyanide; 2-METHYL-3-NITROBENZYL CYANIDE

Database IDs

• CAS Number: 23876-14-4
• MDL Number: MFCD08445661
• PubChem SID: 162077868
• PubChem CID: 13530896

CALCULATED PROPERTIES

• Acid pKa: 12.432964
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1223485
• LogD (pH = 7.4): 2.1223445
• Log P: 2.1223485
• Molar Refractivity: 47.7066 cm^3
• Polarizability: 17.499645 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 1.676

Product Information

• Purity: 95%; 95+%; 98%