4-methoxy-3-(prop-2-en-1-yl)benzoic acid

• ChemBase ID: 31290
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: C(=O)(c1cc(c(cc1)OC)CC=C)O
• Canonical SMILES: C=CCc1cc(ccc1OC)C(=O)O
• InChI: InChI=1S/C11H12O3/c1-3-4-8-7-9(11(12)13)5-6-10(8)14-2/h3,5-7H,1,4H2,2H3,(H,12,13)
• InChIKey: LGIGQNDSEONVRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(prop-2-en-1-yl)benzoic acid
• IUPAC Traditional name: 4-methoxy-3-(prop-2-en-1-yl)benzoic acid
• Synonyms: 3-allyl-4-methoxybenzoic acid; 3-Allyl-4-methoxybenzoic acid; 3-Allyl-4-methoxy-benzoic acid

Database IDs

• CAS Number: 7501-09-9
• MDL Number: MFCD03312919
• PubChem SID: 160994597
• PubChem CID: 348644

CALCULATED PROPERTIES

• Acid pKa: 4.3347473
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.379635
• LogD (pH = 7.4): -0.36569643
• Log P: 2.5717282
• Molar Refractivity: 54.0647 cm^3
• Polarizability: 20.45059 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C11H12O3

DETAILS

Sigma Aldrich - CBR00214

Other Notes
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Legal Information
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