3-(4-formylphenyl)propanoic acid

• ChemBase ID: 297218
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: C(=O)c1ccc(cc1)CCC(=O)O
• Canonical SMILES: O=Cc1ccc(cc1)CCC(=O)O
• InChI: InChI=1S/C10H10O3/c11-7-9-3-1-8(2-4-9)5-6-10(12)13/h1-4,7H,5-6H2,(H,12,13)
• InChIKey: NRCCSDVEUWXOMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-formylphenyl)propanoic acid
• IUPAC Traditional name: 3-(4-formylphenyl)propanoic acid
• Synonyms: 3-(4-Formylphenyl)propionic acid; 3-(4-醛基苯基)丙酸

Database IDs

• CAS Number: 34961-64-3
• MDL Number: MFCD08234824
• PubChem SID: 180682749
• PubChem CID: 19825241

CALCULATED PROPERTIES

• Acid pKa: 4.0846806
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33969423
• LogD (pH = 7.4): -1.3404408
• Log P: 1.7680651
• Molar Refractivity: 48.5506 cm^3
• Polarizability: 18.269766 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 136°C dec

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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: 96%