1-(4-methoxyphenyl)cyclohexane-1-carbonitrile

• ChemBase ID: 34654
• Molecular Formular: C14H17NO
• Molecular Mass: 215.29088
• Monoisotopic Mass: 215.13101417
• SMILES: N#CC1(c2ccc(cc2)OC)CCCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCCC1)C#N
• InChI: InChI=1S/C14H17NO/c1-16-13-7-5-12(6-8-13)14(11-15)9-3-2-4-10-14/h5-8H,2-4,9-10H2,1H3
• InChIKey: YQXUSXSQFVWPRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)cyclohexane-1-carbonitrile
• IUPAC Traditional name: 1-(4-methoxyphenyl)cyclohexane-1-carbonitrile
• Synonyms: 1-(4-Methoxyphenyl)cyclohexanecarbonitrile; 1-(4-Methoxyphenyl)-1-cyclohexanecarbonitrile; 1-(4-甲氧基苯基)-1-环己烷甲腈 94%

Database IDs

• CAS Number: 36263-51-1
• EC Number: 252-938-7
• MDL Number: MFCD00021282
• Beilstein Number: 2941304
• PubChem SID: 160997961
• PubChem CID: 98629

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4802523
• LogD (pH = 7.4): 3.4802523
• Log P: 3.4802523
• Molar Refractivity: 63.8844 cm^3
• Polarizability: 24.850948 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-60°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 9-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 94%