2,3-dimethylbenzoic acid

• ChemBase ID: 8444
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: Cc1c(C)cccc1C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1C)C
• InChI: InChI=1S/C9H10O2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H,10,11)
• InChIKey: RIZUCYSQUWMQLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethylbenzoic acid
• IUPAC Traditional name: 2,3-dimethylbenzoic acid
• Synonyms: vic.-o-Xylylic acid; 2,3-Dimethylbenzoic acid; 2,3-Dimethylbenzoic acid; 2,3-二甲基苯甲酸

Database IDs

• CAS Number: 603-79-2
• EC Number: 210-058-0
• MDL Number: MFCD00002479
• Beilstein Number: 971590
• PubChem SID: 160971751; 24848235
• PubChem CID: 11782

CALCULATED PROPERTIES

• Acid pKa: 3.9593613
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1091361
• LogD (pH = 7.4): -0.5242419
• Log P: 2.6576715
• Molar Refractivity: 43.3966 cm^3
• Polarizability: 16.179932 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-147°C; 144-146 °C(lit.); 144-146°C; 145-147°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: DG8734000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: (CH3)2C6H3CO2H

DETAILS

MP Biomedicals - 05215947

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 138150

Packaging
1, 5 g in glass bottle
25 g in poly bottle