5-formyl-2-methylbenzonitrile

• ChemBase ID: 56222
• Molecular Formular: C9H7NO
• Molecular Mass: 145.15798
• Monoisotopic Mass: 145.05276385
• SMILES: N#Cc1c(ccc(c1)C=O)C
• Canonical SMILES: O=Cc1ccc(c(c1)C#N)C
• InChI: InChI=1S/C9H7NO/c1-7-2-3-8(6-11)4-9(7)5-10/h2-4,6H,1H3
• InChIKey: MGIDYGYXTDXIGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-formyl-2-methylbenzonitrile
• IUPAC Traditional name: 5-formyl-2-methylbenzonitrile
• Synonyms: 5-Formyl-2-methylbenzonitrile

Database IDs

• CAS Number: 27613-36-1
• MDL Number: MFCD12197728
• PubChem SID: 162060985
• PubChem CID: 18187148

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0552657
• LogD (pH = 7.4): 2.0552657
• Log P: 2.0552657
• Molar Refractivity: 43.4048 cm^3
• Polarizability: 15.8144865 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%