5-[(E)-2-phenylethenyl]benzene-1,3-diol

• ChemBase ID: 128994
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: c1ccc(cc1)/C=C/c1cc(cc(c1)O)O
• Canonical SMILES: Oc1cc(/C=C/c2ccccc2)cc(c1)O
• InChI: InChI=1S/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6+
• InChIKey: YCVPRTHEGLPYPB-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(E)-2-phenylethenyl]benzene-1,3-diol; 5-(2-phenylethenyl)benzene-1,3-diol
• IUPAC Traditional name: pinosylvin; trans-3,5-dihydroxystilbene
• Synonyms: (E)-3,5-Stilbenediol; trans-3,5-Dihydroxystilbene; Pinosylvin; (E)-3,5-Stilbenediol; (E)-5-(2-Phenylethenyl)-1,3-benzenediol; 5-Styrylresorcinol; trans-3,5-Dihydroxystilbene; Pinosylvine; Pinosylvin; 3,5-Dihydroxystilbene

Database IDs

• CAS Number: 22139-77-1; 102-61-4
• MDL Number: MFCD00210544
• Beilstein Number: 1870942
• PubChem SID: 162223296
• PubChem CID: 5280457
• CHEMBL: 101506
• Wikipedia Title: Pinosylvin

CALCULATED PROPERTIES

• Acid pKa: 9.157352
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7058613
• LogD (pH = 7.4): 3.6984708
• Log P: 3.7059562
• Molar Refractivity: 65.4746 cm^3
• Polarizability: 24.741886 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 153–155 °C; 153-157 °C

Safety Information

• RTECS: WJ5580000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-51/53
• Safety Statements: 26-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319-H411
• GHS Precautionary statements: P273-P305 + P351 + P338

Product Information

• Purity: ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C14H12O2