5-methylbenzene-1,3-dicarboxylic acid

• ChemBase ID: 70579
• Molecular Formular: C9H8O4
• Molecular Mass: 180.15742
• Monoisotopic Mass: 180.04225874
• SMILES: C(=O)(c1cc(C(=O)O)cc(c1)C)O
• Canonical SMILES: Cc1cc(cc(c1)C(=O)O)C(=O)O
• InChI: InChI=1S/C9H8O4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
• InChIKey: PMZBHPUNQNKBOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylbenzene-1,3-dicarboxylic acid
• IUPAC Traditional name: 5-methylbenzene-1,3-dicarboxylic acid
• Synonyms: 5-Methylisophthalic acid; 5-Methylisophthalic acid; 5-methylbenzene-1,3-dicarboxylic acid; Uvitic acid; 5-Methyl-1,3-benzenedicarboxylic acid; 5-Methylbenzene-1,3-dicarboxylic acid; 3,5-Dicarboxytoluene; 5-甲基间苯二甲酸

Database IDs

• CAS Number: 499-49-0
• EC Number: 207-881-2
• MDL Number: MFCD00013986
• PubChem SID: 162036294; 24883116
• PubChem CID: 68137

CALCULATED PROPERTIES

• Acid pKa: 3.551333
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2915682
• LogD (pH = 7.4): -4.4989524
• Log P: 1.801833
• Molar Refractivity: 45.6116 cm^3
• Polarizability: 16.828638 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 296-300°C; 299 - 303°C; 299-303 °C(lit.); 299-303°C
• Hydrophobicity(logP): 2.351

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C9H8O4

DETAILS

Sigma Aldrich - 641383

Packaging
1, 5 g in glass bottle