benzene-1,4-dicarboxylic acid

• ChemBase ID: 146913
• Molecular Formular: C8H6O4
• Molecular Mass: 168.11614968
• Monoisotopic Mass: 168.03331835
• SMILES: c1cc(ccc1[13C](=O)O)[13C](=O)O
• Canonical SMILES: O[13C](=O)c1ccc(cc1)[13C](=O)O
• InChI: InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/i7+1,8+1
• InChIKey: KKEYFWRCBNTPAC-BFGUONQLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,4-dicarboxylic acid
• IUPAC Traditional name: terephthalic acid
• Synonyms: 1,4-Benzenedicarboxylic acid-carboxyl-13C2; Terephthalic acid-2,2′-13C2; 1,4-苯二甲酸-羧基-13C2; 对苯二甲酸-2,2′-13C2

Database IDs

• CAS Number: 121191-53-5
• MDL Number: MFCD00084089
• PubChem SID: 162241105; 24872607
• PubChem CID: 16213482

CALCULATED PROPERTIES

• Acid pKa: 3.3203664
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8564599
• LogD (pH = 7.4): -4.906516
• Log P: 1.2884116
• Molar Refractivity: 40.5704 cm^3
• Polarizability: 15.081857 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 168.10 by atom % calculation
• Linear Formula: C6H4-1,4-(13CO2H)2

DETAILS

Sigma Aldrich - 490849

Packaging
250 mg in glass bottle
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.