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

• ChemBase ID: 255108
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: c1(C(=O)O)c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1C(=O)O
• InChI: InChI=1S/C10H10O3/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h2-6H,1,7H2,(H,11,12)
• InChIKey: XPWMIGFSEWFXEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 59086-52-1
• MDL Number: MFCD00526543
• PubChem SID: 164311018
• PubChem CID: 3798703

CALCULATED PROPERTIES

• Acid pKa: 3.7116642
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4168694
• LogD (pH = 7.4): -1.0963292
• Log P: 2.2044072
• Molar Refractivity: 48.9401 cm^3
• Polarizability: 18.618258 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 2.368

Product Information

• Purity: 95%