3-(prop-2-en-1-yloxy)benzoic acid

• ChemBase ID: 18008
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: C(=O)(c1cc(OCC=C)ccc1)O
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)O
• InChI: InChI=1S/C10H10O3/c1-2-6-13-9-5-3-4-8(7-9)10(11)12/h2-5,7H,1,6H2,(H,11,12)
• InChIKey: ZMEBKXNYMWXFEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-en-1-yloxy)benzoic acid
• IUPAC Traditional name: 3-(prop-2-en-1-yloxy)benzoic acid
• Synonyms: 3-Allyloxy-benzoic acid; 3-(allyloxy)benzoic acid

Database IDs

• CAS Number: 103203-83-4
• MDL Number: MFCD00527900
• PubChem SID: 160981315
• PubChem CID: 6483884

CALCULATED PROPERTIES

• Acid pKa: 3.8374546
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5383778
• LogD (pH = 7.4): -1.0403732
• Log P: 2.2044072
• Molar Refractivity: 48.9401 cm^3
• Polarizability: 18.616056 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