2-(3,5-dimethoxyphenyl)acetic acid

• ChemBase ID: 8424
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: c1(cc(cc(c1)OC)OC)CC(=O)O
• Canonical SMILES: COc1cc(CC(=O)O)cc(c1)OC
• InChI: InChI=1S/C10H12O4/c1-13-8-3-7(5-10(11)12)4-9(6-8)14-2/h3-4,6H,5H2,1-2H3,(H,11,12)
• InChIKey: FFPAFDDLAGTGPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethoxyphenyl)acetic acid
• IUPAC Traditional name: (3,5-dimethoxyphenyl)acetic acid
• Synonyms: (3,5-Dimethoxyphenyl)acetic acid; 3,5-Dimethoxyphenylacetic acid; 2-(3,5-Dimethoxyphenyl)acetic acid; 3,5-Dimethoxyphenylacetic acid; 3,5-二甲氧基苯乙酸; 3,5-二甲氧基苯基乙酸

Database IDs

• CAS Number: 4670-10-4
• MDL Number: MFCD00016827
• PubChem SID: 160971731; 24865335
• PubChem CID: 138316

CALCULATED PROPERTIES

• Acid pKa: 3.8418841
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3661023
• LogD (pH = 7.4): -1.9469941
• Log P: 1.2956516
• Molar Refractivity: 50.292 cm^3
• Polarizability: 19.594624 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-103 °C(lit.); 102-104°C; 103-105°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: (CH3O)2C6H3CH2CO2H

DETAILS

Sigma Aldrich - 405833

Packaging
1 g in glass bottle