3-(4-propoxyphenyl)propanoic acid

• ChemBase ID: 284070
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: C(=O)(CCc1ccc(cc1)OCCC)O
• Canonical SMILES: CCCOc1ccc(cc1)CCC(=O)O
• InChI: InChI=1S/C12H16O3/c1-2-9-15-11-6-3-10(4-7-11)5-8-12(13)14/h3-4,6-7H,2,5,8-9H2,1H3,(H,13,14)
• InChIKey: SOFMLHAGBATXNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-propoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-(4-propoxyphenyl)propanoic acid
• Synonyms: 3-(4-propoxyphenyl)propanoic acid; 3-(4-n-Propoxyphenyl)propionic acid

Database IDs

• CAS Number: 3243-40-1
• MDL Number: MFCD00484121
• PubChem SID: 180669601
• PubChem CID: 2255935

CALCULATED PROPERTIES

• Acid pKa: 4.1466036
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4078777
• LogD (pH = 7.4): -0.29184547
• Log P: 2.777222
• Molar Refractivity: 57.7024 cm^3
• Polarizability: 22.563116 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C; 94-99°C
• Hydrophobicity(logP): 2.88

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 96%