prop-2-en-1-yl 2-hydroxybenzoate

• ChemBase ID: 106849
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: Oc1ccccc1C(=O)OCC=C
• Canonical SMILES: C=CCOC(=O)c1ccccc1O
• InChI: InChI=1S/C10H10O3/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h2-6,11H,1,7H2
• InChIKey: YYKBLDCLPBWOOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 2-hydroxybenzoate
• IUPAC Traditional name: prop-2-en-1-yl 2-hydroxybenzoate
• Synonyms: ALLYL SALICYLATE

Database IDs

• CAS Number: 10484-09-0
• EC Number: 233-992-0
• PubChem SID: 162088313
• PubChem CID: 66330

CALCULATED PROPERTIES

• Acid pKa: 9.715945
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0543811
• LogD (pH = 7.4): 3.0523305
• Log P: 3.0544074
• Molar Refractivity: 49.2269 cm^3
• Polarizability: 18.797583 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true