3-ethoxy-4-methoxybenzoic acid

• ChemBase ID: 295614
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: CCOc1cc(ccc1OC)C(=O)O
• Canonical SMILES: CCOc1cc(ccc1OC)C(=O)O
• InChI: InChI=1S/C10H12O4/c1-3-14-9-6-7(10(11)12)4-5-8(9)13-2/h4-6H,3H2,1-2H3,(H,11,12)
• InChIKey: DMSAIFTWQMXOBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-methoxybenzoic acid
• IUPAC Traditional name: 3-ethoxy-4-methoxybenzoic acid
• Synonyms: 3-Ethoxy-4-methoxybenzoic acid; 3-乙氧基-4-甲氧基苯甲酸

Database IDs

• CAS Number: 2651-55-0
• MDL Number: MFCD00276591
• PubChem SID: 180681145
• PubChem CID: 2822957

CALCULATED PROPERTIES

• Acid pKa: 4.141909
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.29848495
• LogD (pH = 7.4): -1.3998339
• Log P: 1.6722941
• Molar Refractivity: 50.9892 cm^3
• Polarizability: 19.571259 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-160°C

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: 98%