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

• ChemBase ID: 137573
• Molecular Formular: C14H14O2
• Molecular Mass: 214.25976
• Monoisotopic Mass: 214.09937969
• SMILES: CC(c1ccc(cc1)O)c1ccc(cc1)O
• Canonical SMILES: CC(c1ccc(cc1)O)c1ccc(cc1)O
• InChI: InChI=1S/C14H14O2/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(16)9-5-12/h2-10,15-16H,1H3
• InChIKey: HCNHNBLSNVSJTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(4-hydroxyphenyl)ethyl]phenol
• IUPAC Traditional name: 1,1-bis(4-hydroxyphenyl)ethane
• Synonyms: 4,4′-Ethylidenebisphenol; Bisphenol E; 双酚 E; 4,4′-亚乙基双苯酚

Database IDs

• CAS Number: 2081-08-5
• MDL Number: MFCD00186869
• PubChem SID: 162231835; 24868245
• PubChem CID: 608116

CALCULATED PROPERTIES

• Acid pKa: 9.809382
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7449071
• LogD (pH = 7.4): 3.7432475
• Log P: 3.7449284
• Molar Refractivity: 64.3056 cm^3
• Polarizability: 24.74468 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-127 °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: 99%
• Linear Formula: CH3CH(C6H4OH)2