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

• ChemBase ID: 31273
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: C(=O)(c1ccc(cc1)OCC=C)O
• Canonical SMILES: C=CCOc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H10O3/c1-2-7-13-9-5-3-8(4-6-9)10(11)12/h2-6H,1,7H2,(H,11,12)
• InChIKey: DYDWKSVZHZNBLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(prop-2-en-1-yloxy)benzoic acid
• IUPAC Traditional name: 4-(prop-2-en-1-yloxy)benzoic acid
• Synonyms: 4-(Allyloxy)benzoic acid; 4-Allyloxy-benzoic acid

Database IDs

• CAS Number: 27914-60-9
• MDL Number: MFCD00526542
• PubChem SID: 160994580
• PubChem CID: 460690

CALCULATED PROPERTIES

• Acid pKa: 4.357198
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0331991
• LogD (pH = 7.4): -0.71621555
• Log P: 2.2044072
• Molar Refractivity: 48.9401 cm^3
• Polarizability: 18.615526 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.201
• Hydrophobicity(logP): 2.798

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%