4-methylbenzene-1,2-dicarboxylic acid

• ChemBase ID: 112678
• Molecular Formular: C9H8O4
• Molecular Mass: 180.15742
• Monoisotopic Mass: 180.04225874
• SMILES: Cc1ccc(C(=O)O)c(c1)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)C(=O)O)C(=O)O
• InChI: InChI=1S/C9H8O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
• InChIKey: CWJJAFQCTXFSTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1,2-dicarboxylic acid
• IUPAC Traditional name: 4-methylbenzene-1,2-dicarboxylic acid
• Synonyms: 4-METHYL PHTHALIC ACID; 4-Methylphthalic acid; 4-甲基邻苯二甲酸

Database IDs

• CAS Number: 4316-23-8
• EC Number: 224-333-8
• MDL Number: MFCD00041946
• PubChem SID: 162098310; 24861563
• PubChem CID: 20310

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.0268962
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8944779
• LogD (pH = 7.4): -3.4802744
• Log P: 1.801833
• Molar Refractivity: 45.6116 cm^3
• Polarizability: 16.831614 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 146-148 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: CH3C6H3-1,2-(CO2H)2

DETAILS

MP Biomedicals - 05225267

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 348309

Packaging
25 g in poly bottle