1-(3-hydroxyphenyl)cyclohexane-1-carbonitrile

• ChemBase ID: 289012
• Molecular Formular: C13H15NO
• Molecular Mass: 201.2643
• Monoisotopic Mass: 201.11536411
• SMILES: N#CC1(c2cccc(O)c2)CCCCC1
• Canonical SMILES: N#CC1(CCCCC1)c1cccc(c1)O
• InChI: InChI=1S/C13H15NO/c14-10-13(7-2-1-3-8-13)11-5-4-6-12(15)9-11/h4-6,9,15H,1-3,7-8H2
• InChIKey: YDTUETIJAQWPHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxyphenyl)cyclohexane-1-carbonitrile
• IUPAC Traditional name: 1-(3-hydroxyphenyl)cyclohexane-1-carbonitrile
• Synonyms: 1-(3-Hydroxyphenyl)cyclohexanecarbonitrile

Database IDs

• CAS Number: 1263285-86-4
• MDL Number: MFCD17011760
• PubChem SID: 180674543
• PubChem CID: 46835558

CALCULATED PROPERTIES

• Acid pKa: 9.39697
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3343036
• LogD (pH = 7.4): 3.3300326
• Log P: 3.3343582
• Molar Refractivity: 59.4021 cm^3
• Polarizability: 22.933716 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%