1-(4-methoxyphenyl)cyclopropane-1-carbonitrile

• ChemBase ID: 34665
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: C1(CC1)(C#N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C#N
• InChI: InChI=1S/C11H11NO/c1-13-10-4-2-9(3-5-10)11(8-12)6-7-11/h2-5H,6-7H2,1H3
• InChIKey: OIQRGAQXQLASRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)cyclopropane-1-carbonitrile
• IUPAC Traditional name: 1-(4-methoxyphenyl)cyclopropane-1-carbonitrile
• Synonyms: 1-(4-Methoxyphenyl)cyclopropanecarbonitrile

Database IDs

• CAS Number: 16728-00-0
• MDL Number: MFCD00019212
• PubChem SID: 160997972
• PubChem CID: 85574

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1465464
• LogD (pH = 7.4): 2.1465464
• Log P: 2.1465464
• Molar Refractivity: 50.0814 cm^3
• Polarizability: 19.319246 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%