benzene-1,3-dicarboxylic acid

• ChemBase ID: 137325
• Molecular Formular: C8H6O4
• Molecular Mass: 168.11614968
• Monoisotopic Mass: 168.03331835
• SMILES: c1cc(cc(c1)[13C](=O)O)[13C](=O)O
• Canonical SMILES: O[13C](=O)c1cccc(c1)[13C](=O)O
• InChI: InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/i7+1,8+1
• InChIKey: QQVIHTHCMHWDBS-BFGUONQLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,3-dicarboxylic acid
• IUPAC Traditional name: isophthalic acid
• Synonyms: 1,3-Benzene(dicarboxylic acid-13C2); Isophthalic acid-(carboxy-13C2); 1,3-苯(二甲酸-13C2); 间苯二甲酸-羧基-13C2

Database IDs

• CAS Number: 112043-90-0
• MDL Number: MFCD00083998
• PubChem SID: 162231588; 24872353
• PubChem CID: 16213376

CALCULATED PROPERTIES

• Acid pKa: 3.549126
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.80838
• LogD (pH = 7.4): -5.014065
• Log P: 1.2884116
• Molar Refractivity: 40.5704 cm^3
• Polarizability: 15.081231 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 341-343 °C(lit.)
• Mass Shift: M+2

Safety Information

• German water hazard class: 2
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 168.10 by atom % calculation
• Linear Formula: C6H4-1,3-(13CO2H)2

DETAILS

Sigma Aldrich - 489786

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.