{4-[4-(1,3-dioxolan-2-yl)phenyl]phenyl}methanol

• ChemBase ID: 42947
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: C1(c2ccc(c3ccc(cc3)CO)cc2)OCCO1
• Canonical SMILES: OCc1ccc(cc1)c1ccc(cc1)C1OCCO1
• InChI: InChI=1S/C16H16O3/c17-11-12-1-3-13(4-2-12)14-5-7-15(8-6-14)16-18-9-10-19-16/h1-8,16-17H,9-11H2
• InChIKey: YXNOFHMTKGJXKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[4-(1,3-dioxolan-2-yl)phenyl]phenyl}methanol
• IUPAC Traditional name: {4-[4-(1,3-dioxolan-2-yl)phenyl]phenyl}methanol
• Synonyms: [4'-(1,3-dioxolan-2-yl)[1,1'-biphenyl]-4-yl]methanol; [4'-(1,3-Dioxolan-2-yl)[1,1'-biphenyl]-4-yl]-methanol

Database IDs

• CAS Number: 889954-12-5
• MDL Number: MFCD06802587
• PubChem SID: 162047710
• PubChem CID: 20100125

CALCULATED PROPERTIES

• Acid pKa: 14.995198
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8362758
• LogD (pH = 7.4): 2.8362758
• Log P: 2.8362758
• Molar Refractivity: 73.3893 cm^3
• Polarizability: 29.919668 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 125 °C; 122-125°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%