4-[1-(4-hydroxyphenyl)cyclohexyl]phenol

• ChemBase ID: 5129
• Molecular Formular: C18H20O2
• Molecular Mass: 268.3502
• Monoisotopic Mass: 268.14632988
• SMILES: Oc1ccc(cc1)C1(CCCCC1)c1ccc(O)cc1
• Canonical SMILES: Oc1ccc(cc1)C1(CCCCC1)c1ccc(cc1)O
• InChI: InChI=1S/C18H20O2/c19-16-8-4-14(5-9-16)18(12-2-1-3-13-18)15-6-10-17(20)11-7-15/h4-11,19-20H,1-3,12-13H2
• InChIKey: SDDLEVPIDBLVHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(4-hydroxyphenyl)cyclohexyl]phenol
• IUPAC Traditional name: 4-[1-(4-hydroxyphenyl)cyclohexyl]phenol
• Synonyms: 4,4'-cyclohexane-1,1-diyldiphenol; 4,4'-(cyclohexane-1,1-diyl)diphenol; Bisphenol Z; 4,4′-Cyclohexylidenebisphenol; 双酚 Z; 4,4′-环亚己基双苯酚

Database IDs

• CAS Number: 843-55-0
• EC Number: 212-677-1
• MDL Number: MFCD00019341
• PubChem SID: 160968559; 99443956; 24868244
• PubChem CID: 232446

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.75942
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.914932
• LogD (pH = 7.4): 4.91307
• Log P: 4.9149556
• Molar Refractivity: 91.2759 cm^3
• Polarizability: 31.387733 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.77
• LOG S: -4.28
• Solubility (Water): 1.41e-02 g/l

PROPERTIES

Physical Property

• Melting Point: 190-192 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: C6H10(C6H4OH)2

DETAILS

DrugBank - DB07485

Drug information: experimental

Sigma Aldrich - 450421

Packaging
25, 100 g in poly bottle