Isophthalic Acid

• CAS: 121-91-5
• Catalog Number: ACM-MO-121915
• Category: Other Products; Dicarboxylic Acid Monomers
• Molecular Weight: 166.13 g/mol
• Molecular Formula: C8H6O4
• Description: Isophthalic acid is an organic compound with the formula C6H4(CO2H)2. This colourless solid is an isomer of phthalic acid and terephthalic acid.
• Synonyms: m-Phthalic Acid;; Benzene-1,3-dicarboxylic Acid
• IUPAC Name: benzene-1,3-dicarboxylic acid
• Canonical SMILES: C1=CC(=CC(=C1)C(=O)O)C(=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)
• InChI Key: QQVIHTHCMHWDBS-UHFFFAOYSA-N
• Boiling Point: 214.32°C (rough estimate)
• Melting Point: 340 °C
• Flash Point: 217.3ºC
• Density: 1.54
• Solubility: Insoluble in water.Soluble in methanol, acetone
• Appearance: White to Almost White Powder to Crystal
• Storage: Store under inert gas
• Autoignition Temperature: 700 °C
• Color/Form: Crystalline powder;Colorless crystals;Needles from water or alcohol
• Complexity: 179
• Condition To Avoid: Hygroscopic
• Covalently-Bonded Unit Count: 1
• Decomposition: When heated to decomposition it emits acrid smoke and fumes.
• Degree of solubility in water: 0.13 g/l 25 °C
• EC Number: 204-506-4
• Exact Mass: 166.026609g/mol
• Formal Charge: 0
• Hazard Codes: Xi
• Hazard Statements: H320 : Causes eye irritation.
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Heat of Vaporization: 1.0921X10+8 J/kmol at the melting point of 619.15 K (346 °C)
• Heavy Atom Count: 12
• HS Code: 29173980
• ICSC Number: 0500
• LogP: 1.08300
• MDL Number: MFCD00002516
• Monoisotopic Mass: 166.026609g/mol
• NSC Number: 15310
• Other Experimental: Heat of formation: -802 kJ/mol at 25 °C;VP: 0.009 Pa (0.0675 mm Hg) at 100 °C;Triple point temperature and pressure = 619.15 K (estimated to be equal to the melting point), 2.8020X10+3 Pa;Boiling point = 753.00 K (Based on predicted value for phthalic acid by Meissner's method with a suitable adjustment for isomerism based on similar compound relationships.);Melting point = 619.15 K (determined in sealed tube);Density = 9.0710 kmol/cu m at 20 °C;Heat of sublimation: 106.7 kJ/mol at 25 °C;log Kow = -2.34 at pH 7 (OECD 107 method);Henry's Law constant = 2.18X10-12 atm-cu m/mol at 25 °C(est);Hydroxyl radical reaction rate constant = 1.3X10-12 cu cm/molecule-sec at 25 °C (est)
• Physical State: Solid
• Precautionary Statements: P264 : Wash skin thoroughly after handling.P337 + P313 : If eye irritation persists: Get medical advice/ attention.P305 + P351 + P338 : IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
• PSA: 74.6
• Refractive Index: 1.5100 (estimate)
• Rotatable Bond Count: 2
• RTECS Number: NT2007000
• Safety Description: 24/25-36-26
• Signal Word: Warning
• Stability: Stable. Incompatible with strong oxidizing agents, strong bases.
• Storage Conditions: Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
• UNII: X35216H9FJ
• Vapor Pressure: 2.6X10-8 mm Hg at 25 °C(est)
• Viscosity: 0.00025186 Pa-s at 619.15K (346 °C)
• WGK Germany: 2
• XLogP3: 1.7

Custom Q&A

What is the PubChem CID for Isophthalic acid?

The PubChem CID for Isophthalic acid is 8496.

What is the molecular formula of Isophthalic acid?

The molecular formula of Isophthalic acid is C8H6O4.

What is the molecular weight of Isophthalic acid?

The molecular weight of Isophthalic acid is 166.13 g/mol.

What are some synonyms for Isophthalic acid?

Some synonyms for Isophthalic acid are benzene-1,3-dicarboxylic acid, m-Phthalic acid, and 1,3-Benzenedicarboxylic acid.

What is the IUPAC name of Isophthalic acid?

The IUPAC name of Isophthalic acid is benzene-1,3-dicarboxylic acid.

What is the InChI key of Isophthalic acid?

The InChI key of Isophthalic acid is QQVIHTHCMHWDBS-UHFFFAOYSA-N.

Is Isophthalic acid soluble in water?

No, Isophthalic acid sinks in water.

What is the CAS number of Isophthalic acid?

The CAS number of Isophthalic acid is 121-91-5.

What is the XLogP3 value of Isophthalic acid?

The XLogP3 value of Isophthalic acid is 1.7.

How many hydrogen bond acceptor count does Isophthalic acid have?

Isophthalic acid has 4 hydrogen bond acceptor count.