3,4-dimethylbenzoic acid

• ChemBase ID: 81454
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: O=C(c1cc(c(cc1)C)C)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)
• InChIKey: OPVAJFQBSDUNQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethylbenzoic acid
• IUPAC Traditional name: 3,4-dimethylbenzoic acid
• Synonyms: asym.-o-Xylylic acid; 3,4-Dimethylbenzoic acid; 3,4-dimethylbenzoic acid; 不对称邻二甲苯酸; 3,4-二甲基苯甲酸

Database IDs

• CAS Number: 619-04-5
• EC Number: 210-576-7
• MDL Number: MFCD00002524
• Beilstein Number: 907267
• PubChem SID: 24893452; 162068573; 24864174
• PubChem CID: 12073

CALCULATED PROPERTIES

• Acid pKa: 4.2658377
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4010859
• LogD (pH = 7.4): -0.3299271
• Log P: 2.6576715
• Molar Refractivity: 43.3966 cm^3
• Polarizability: 16.178925 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-165 °C(lit.); 163-166 °C; 164-167°C

Safety Information

• RTECS: DG8734020
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0% (HPLC); 97%; 98%
• Grade: purum
• Linear Formula: (CH3)2C6H3CO2H

DETAILS

MP Biomedicals - 05210080

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D149403

Packaging
10, 100 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. D149403.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.