3-(3,5-dimethoxyphenyl)propanoic acid

• ChemBase ID: 10616
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: c1(cc(cc(c1)CCC(=O)O)OC)OC
• Canonical SMILES: COc1cc(CCC(=O)O)cc(c1)OC
• InChI: InChI=1S/C11H14O4/c1-14-9-5-8(3-4-11(12)13)6-10(7-9)15-2/h5-7H,3-4H2,1-2H3,(H,12,13)
• InChIKey: LMBOJOXVLORKSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-(3,5-dimethoxyphenyl)propanoic acid
• Synonyms: 3-(3,5-Dimethoxyphenyl)propionic acid; 3-(3,5-Dimethoxyphenyl)propanoic acid; 3-(3,5-Dimethoxyphenyl)propionic acid; 3-(3,5-Dimethoxyphenyl)propionic acid; 3-(3,5-二甲氧基苯基)丙酸

Database IDs

• CAS Number: 717-94-2
• MDL Number: MFCD03425685
• PubChem SID: 160973923
• PubChem CID: 3870216

CALCULATED PROPERTIES

• Acid pKa: 4.0329084
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26230657
• LogD (pH = 7.4): -1.399671
• Log P: 1.7402202
• Molar Refractivity: 54.893 cm^3
• Polarizability: 21.426935 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C; 60-62°C; 99°C
• Hydrophobicity(logP): 1.911

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 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%; 97%; 98%