2-[3-(cyanomethyl)-5-methylphenyl]acetonitrile

• ChemBase ID: 173353
• Molecular Formular: C11H10N2
• Molecular Mass: 170.2105
• Monoisotopic Mass: 170.08439833
• SMILES: c1(cc(cc(c1)CC#N)C)CC#N
• Canonical SMILES: N#CCc1cc(CC#N)cc(c1)C
• InChI: InChI=1S/C11H10N2/c1-9-6-10(2-4-12)8-11(7-9)3-5-13/h6-8H,2-3H2,1H3
• InChIKey: XJCXEUYJQHPEAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(cyanomethyl)-5-methylphenyl]acetonitrile
• IUPAC Traditional name: 2-[3-(cyanomethyl)-5-methylphenyl]acetonitrile
• Synonyms: (3-Cyanomethyl-5-methylphenyl)acetonitrile; 5-Methylbenzene-1,3-diacetonitrile; 5-Methyl-1,3-benzenediacetonitrile

Database IDs

• CAS Number: 120511-74-2
• PubChem SID: 164229263
• PubChem CID: 19349396

CALCULATED PROPERTIES

• Acid pKa: 14.073747
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8780615
• LogD (pH = 7.4): 1.8780614
• Log P: 1.8780615
• Molar Refractivity: 51.673 cm^3
• Polarizability: 19.13632 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 71-72°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M288865

Anastrozole intermediate.