4-[2-(3-hydroxyphenyl)propan-2-yl]phenol

• ChemBase ID: 137816
• Molecular Formular: C15H16O2
• Molecular Mass: 228.28634
• Monoisotopic Mass: 228.11502975
• SMILES: CC(C)(c1ccc(cc1)O)c1cccc(c1)O
• Canonical SMILES: Oc1ccc(cc1)C(c1cccc(c1)O)(C)C
• InChI: InChI=1S/C15H16O2/c1-15(2,11-6-8-13(16)9-7-11)12-4-3-5-14(17)10-12/h3-10,16-17H,1-2H3
• InChIKey: ZFXDUWYVZMVVQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3-hydroxyphenyl)propan-2-yl]phenol
• IUPAC Traditional name: 4-[2-(3-hydroxyphenyl)propan-2-yl]phenol
• Synonyms: 3,4′-Isopropylidenediphenol; 3,4′-异亚丙基联苯酚

Database IDs

• CAS Number: 46765-25-7
• MDL Number: MFCD00239509
• PubChem SID: 162232077
• PubChem CID: 688289

CALCULATED PROPERTIES

• Acid pKa: 9.7302065
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.04495
• LogD (pH = 7.4): 4.042959
• Log P: 4.0449753
• Molar Refractivity: 79.2751 cm^3
• Polarizability: 26.589128 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

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%
• Empirical Formula (Hill Notation): C15H16O2