3-(prop-2-en-1-yl)benzene-1,2-diol

• ChemBase ID: 186299
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: c1(c(O)cccc1CC=C)O
• Canonical SMILES: Oc1c(CC=C)cccc1O
• InChI: InChI=1S/C9H10O2/c1-2-4-7-5-3-6-8(10)9(7)11/h2-3,5-6,10-11H,1,4H2
• InChIKey: PARWTEYYJSDGQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-en-1-yl)benzene-1,2-diol
• IUPAC Traditional name: 3-(prop-2-en-1-yl)benzene-1,2-diol

Database IDs

• PubChem SID: 164242209
• PubChem CID: 292101

CALCULATED PROPERTIES

• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.206354
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.464601
• LogD (pH = 7.4): 2.458
• Log P: 2.464686
• Molar Refractivity: 44.3071 cm^3
• Polarizability: 16.816914 Å^3

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds