(2H4)benzene-1,4-dicarboxylic acid

• ChemBase ID: 147231
• Molecular Formular: C8H6O4
• Molecular Mass: 166.13084
• Monoisotopic Mass: 166.02660867
• SMILES: c1cc(ccc1C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)C(=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)
• InChIKey: KKEYFWRCBNTPAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₄)benzene-1,4-dicarboxylic acid
• IUPAC Traditional name: (^2H₄)benzene-1,4-dicarboxylic acid
• Synonyms: 1,4-Benzene-d4-dicarboxylic acid; Terephthalic-2,3,5,6-d4 acid; 1,4-苯-d4-二甲酸; 对苯二甲酸-2,3,5,6-d4

Database IDs

• CAS Number: 60088-54-2
• EC Number: 262-050-1
• MDL Number: MFCD00002559
• PubChem SID: 162241422; 24851699
• PubChem CID: 108885

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: 15.107038 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+4

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

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 170.12 by atom % calculation
• Linear Formula: C6D4-1,4-(CO2H)2

DETAILS

Sigma Aldrich - 195553

Packaging
1 g in glass bottle
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