2,5-dimethylbenzoic acid

• ChemBase ID: 70126
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: C(=O)(c1c(ccc(c1)C)C)O
• Canonical SMILES: Cc1ccc(c(c1)C(=O)O)C
• InChI: InChI=1S/C9H10O2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)
• InChIKey: XZRHNAFEYMSXRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethylbenzoic acid
• IUPAC Traditional name: benzoic acid, 2,5-dimethyl-
• Synonyms: 2,5-Dimethyl benzoic acid; 2,5-Dimethylbenzoic acid; p-Xylylic acid; 2,5-Dimethylbenzoic acid; 对二甲苯酸; 2,5-二甲基苯甲酸

Database IDs

• CAS Number: 610-72-0
• EC Number: 210-235-2
• MDL Number: MFCD00002482
• Beilstein Number: 971588
• PubChem SID: 162035851; 24848237
• PubChem CID: 11892

CALCULATED PROPERTIES

• Acid pKa: 3.9545228
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1044818
• LogD (pH = 7.4): -0.5268993
• Log P: 2.6576715
• Molar Refractivity: 43.3966 cm^3
• Polarizability: 16.1797 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-134 °C(lit.); 132-135°C; 133 - 135°C
• Boiling Point: 268 °C(lit.); 268°C subl.
• Density: 1.069
• Hydrophobicity(logP): 2.583

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• 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: 95%; 95+%; 96%; 97%
• Linear Formula: (CH3)2C6H3CO2H

DETAILS

Sigma Aldrich - 138177

Packaging
10, 50 g in poly bottle