2,4-dimethylbenzoic acid

• ChemBase ID: 69878
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: C(=O)(c1c(cc(cc1)C)C)O
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)O
• InChI: InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3,(H,10,11)
• InChIKey: BKYWPNROPGQIFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethylbenzoic acid
• IUPAC Traditional name: benzoic acid, 2,4-dimethyl-
• Synonyms: asym.-m-Xylylic acid; 2,4-Dimethylbenzoic acid; 2,4-Dimethylbenzoic acid; 不对称间二甲苯酸; 2,4-二甲基苯甲酸

Database IDs

• CAS Number: 611-01-8
• EC Number: 210-246-2
• MDL Number: MFCD00002480
• Beilstein Number: 971589
• PubChem SID: 24848236; 24864172; 162035603
• PubChem CID: 11897

CALCULATED PROPERTIES

• Acid pKa: 4.1467443
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2884607
• LogD (pH = 7.4): -0.41130415
• Log P: 2.6576715
• Molar Refractivity: 43.3966 cm^3
• Polarizability: 16.180101 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-126 °C(lit.); 124-126°C
• Boiling Point: 267 °C/727 mmHg(lit.); 267°C/727mm
• Flash Point: 154°C(309°F)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 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: ≥98.0% (T); 95+%; 97%; 98%
• Grade: purum
• Ignition Residue: ≤0.3%
• Linear Formula: (CH3)2C6H3CO2H

DETAILS

MP Biomedicals - 05208378

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 138169

Packaging
10, 50 g in poly bottle