1-(3-methoxyphenyl)cyclopropane-1-carbonitrile

• ChemBase ID: 235964
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: C1(CC1)(C#N)c1cc(OC)ccc1
• Canonical SMILES: N#CC1(CC1)c1cccc(c1)OC
• InChI: InChI=1S/C11H11NO/c1-13-10-4-2-3-9(7-10)11(8-12)5-6-11/h2-4,7H,5-6H2,1H3
• InChIKey: JWIXNVXVQOIXIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)cyclopropane-1-carbonitrile
• IUPAC Traditional name: 1-(3-methoxyphenyl)cyclopropane-1-carbonitrile
• Synonyms: 1-(3-methoxyphenyl)cyclopropane-1-carbonitrile; 1-(3-METHOXYPHENYL)CYCLOPROPANECARBONITRILE

Database IDs

• CAS Number: 74205-01-9
• MDL Number: MFCD00297157
• PubChem SID: 164291874
• PubChem CID: 51063959

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: 19.31928 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.827

Product Information

• Purity: 95%; 98%