4-ethenylbenzene-1,2-diol

• ChemBase ID: 125352
• Molecular Formular: C8H8O2
• Molecular Mass: 136.14792
• Monoisotopic Mass: 136.0524295
• SMILES: Oc1ccc(C=C)cc1O
• Canonical SMILES: C=Cc1ccc(c(c1)O)O
• InChI: InChI=1S/C8H8O2/c1-2-6-3-4-7(9)8(10)5-6/h2-5,9-10H,1H2
• InChIKey: FBTSUTGMWBDAAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethenylbenzene-1,2-diol
• IUPAC Traditional name: 3,4-dihydroxystyrene
• Synonyms: 3,4-Dihydroxystyrene; 4-Ethenyl-1,2-benzenediol; 3,4-Styrenediol; 4-Vinylcatechol; 4-Vinylpyrocatechol; Vinylcatechol; 3,4-Dihydroxy Styrene (stabilized with BHT 0.01% w/w); 4-Vinylbenzene-1,2-diol

Database IDs

• CAS Number: 6053-02-7
• MDL Number: MFCD10699523
• PubChem SID: 162219702
• PubChem CID: 151398
• Chemspider ID: 133430
• KEGG ID: C06224
• Wikipedia Title: 3,4-Dihydroxystyrene

CALCULATED PROPERTIES

• Acid pKa: 9.304354
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1027496
• LogD (pH = 7.4): 2.097473
• Log P: 2.1028173
• Molar Refractivity: 39.7061 cm^3
• Polarizability: 15.049015 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 58-61°C

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under Inert Atmosphere

Pharmacology Properties

• Legal Status: Uncontrolled

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - D454805

A metabolite of Styrene (S687790).

REFERENCES

• Kitagawa, M., et al.: J. Biochem., 43, 553 (1956)
• Worsey, M., et al.: J. Bacteriol., 124, 7 (1956)