(1,2,3,4,5,6-13C6)benzene-1,2-dicarboxylic acid

• ChemBase ID: 136511
• Molecular Formular: C8H6O4
• Molecular Mass: 172.08676903
• Monoisotopic Mass: 172.0467377
• SMILES: [13cH]1[13cH][13cH][13c]([13c]([13cH]1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)[13c]1[13cH][13cH][13cH][13cH][13c]1C(=O)O
• InChI: InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: XNGIFLGASWRNHJ-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,4,5,6-^1^3C₆)benzene-1,2-dicarboxylic acid
• IUPAC Traditional name: (1,2,3,4,5,6-^1^3C₆)benzene-1,2-dicarboxylic acid
• Synonyms: 1,2-Benzene-13C6-dicarboxylic acid; Phthalic-13C6 acid

Database IDs

• MDL Number: MFCD19687028
• PubChem SID: 162230781
• PubChem CID: 71309871

CALCULATED PROPERTIES

• Acid pKa: 2.9412112
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.533879
• LogD (pH = 7.4): -4.100739
• Log P: 1.2884116
• Molar Refractivity: 40.5704 cm^3
• Polarizability: 15.08417 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210-211 °C (dec)(lit.)
• Mass Shift: M+6

Safety Information

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

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 172.03 by atom % calculation
• Empirical Formula (Hill Notation): 13C6C2H6O4

DETAILS

Sigma Aldrich - 699721

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.