2-(2,4-dimethoxyphenyl)acetic acid

• ChemBase ID: 59032
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: c1c(cc(c(c1)CC(=O)O)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CC(=O)O
• InChI: InChI=1S/C10H12O4/c1-13-8-4-3-7(5-10(11)12)9(6-8)14-2/h3-4,6H,5H2,1-2H3,(H,11,12)
• InChIKey: ZFXFMGARFHRTTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dimethoxyphenyl)acetic acid
• IUPAC Traditional name: (2,4-dimethoxyphenyl)acetic acid
• Synonyms: (2,4-Dimethoxyphenyl)acetic acid; 2,4-Dimethoxyphenylacetic acid 98%; (2,4-Dimethoxyphenyl)acetic acid; 2,4-Dimethoxyphenylacetic acid, tech; 2-(2,4-Dimethoxyphenyl)acetic acid; 2,4-Dimethoxyphenylacetic acid; 2,4-二甲氧基苯乙酸

Database IDs

• CAS Number: 6496-89-5
• EC Number: 000-000-0
• MDL Number: MFCD00183328
• Beilstein Number: 2694132
• PubChem SID: 162063795; 24879382
• PubChem CID: 350555

CALCULATED PROPERTIES

• Acid pKa: 3.8425922
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.36541873
• LogD (pH = 7.4): -1.9466518
• Log P: 1.2956516
• Molar Refractivity: 50.292 cm^3
• Polarizability: 19.594767 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-112°C; 108-113°C; 110-113 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; 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, Faceshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 554197

Packaging
5 g in glass bottle