3,5-dimethylbenzoic acid

• ChemBase ID: 69646
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: C(=O)(c1cc(cc(c1)C)C)O
• Canonical SMILES: OC(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)
• InChIKey: UMVOQQDNEYOJOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethylbenzoic acid
• IUPAC Traditional name: benzoic acid, 3,5-dimethyl-
• Synonyms: Mesitylenic acid; sym.-m-Xylylic acid; 3,5-Dimethylbenzoic acid; 3,5-Dimethylbenzoic acid 98%; 3,5-Dimethylbenzoic acid; 二甲基苯甲酸; 对称间二甲苯酸; 3,5-二甲基苯甲酸

Database IDs

• CAS Number: 499-06-9
• EC Number: 207-876-5
• MDL Number: MFCD00002525
• Beilstein Number: 1072182
• PubChem SID: 24864176; 162035372; 24893453
• PubChem CID: 10356

CALCULATED PROPERTIES

• Acid pKa: 4.077815
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2227403
• LogD (pH = 7.4): -0.45508057
• Log P: 2.6576715
• Molar Refractivity: 43.3966 cm^3
• Polarizability: 16.178984 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-170°C; 168-172°C; 169-171 °C; 169-171 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: DG8734030
• 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: ≥97.0% (HPLC); 95+%; 98%; 98+%; 99%
• Grade: purum
• Ignition Residue: ≤0.1%
• Linear Formula: (CH3)2C6H3CO2H

DETAILS

MP Biomedicals - 05212925

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D149608

Packaging
25 g in poly bottle
5 g in glass bottle