2,6-dimethylbenzoic acid

• ChemBase ID: 144907
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: Cc1cccc(c1C(=O)O)C
• Canonical SMILES: OC(=O)c1c(C)cccc1C
• InChI: InChI=1S/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
• InChIKey: HCBHQDKBSKYGCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethylbenzoic acid
• IUPAC Traditional name: 2,6-dimethylbenzoic acid
• Synonyms: vic.-m-Xylylic acid; 2,6-Dimethylbenzoic acid; 2,6-Dimethylbenzoic acid; 2,6-二甲基苯甲酸

Database IDs

• CAS Number: 632-46-2
• EC Number: 211-177-0
• MDL Number: MFCD00002483
• Beilstein Number: 1863791
• PubChem SID: 24864173; 24849646; 162239119
• PubChem CID: 12439

CALCULATED PROPERTIES

• Acid pKa: 3.8414118
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.99546176
• LogD (pH = 7.4): -0.58520234
• Log P: 2.6576715
• Molar Refractivity: 43.3966 cm^3
• Polarizability: 16.18113 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C; 114-116 °C(lit.); 114-117 °C; 114-117°C
• Hydrophobicity(logP): 2.283

Safety Information

• RTECS: DG8734010
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 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: ≥98.0% (T); 95%; 97%; 98%; 98+%
• Grade: purum
• Linear Formula: (CH3)2C6H3CO2H

DETAILS

Sigma Aldrich - 156906

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