CAS 121-91-5 Isophthalic Acid - Materials / Alfa Chemistry

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Isophthalic Acid

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Catalog Number

ACM121915

Product Name

Isophthalic Acid

Structure

CAS

121-91-5

Category

Metal Organic Frameworks (MOFs)

Synonyms

5-CARBOXAMINODOTRYPTAMINE;5-carboxamidotrypamine;5-CAT;m-Phthalic Acid;1,3-Benzenedicarboxylic acid

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.

IUPAC Name

benzene-1,3-dicarboxylic acid

Molecular Weight

166.13

Molecular Formula

C8H6O4

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

341-343ºC

Flash Point

217.3ºC

Purity

>99.0%(GC)(T)

Density

1.54

Solubility

6.02e-04 M;Soluble in 8000 parts cold water, 460 parts boiling water; freely soluble in alcohol; practically insoluble in petroleum ether;In methanol: 4.0 g/100 g at 25 °C; in propanol: 1.7 g/100 g at 25 °C, 2.7 g/100 g at 50 °C; in glacial acetic acid: 0.23 g/100 g at 25 °C;Insoluble in benzene, ligroin and ether;Water solubility: 120 mg/L at 25 °C, 350 mg/L at 50 °C, 3200 mg/L at 100 °C;In water, 5400 mg/L at 14 °C (pH adjusted water for complete dissociation);Solubility in water: none in cold water, poor in boiling water

Appearance

White powder

Storage

Store under inert gas

Color/Form

Crystalline powder;Colorless crystals;Needles from water or alcohol

Complexity

179

Covalently-Bonded Unit Count

EC Number

204-506-4

Exact Mass

166.026609g/mol

Formal Charge

Hazard Statements

H320 : Causes eye irritation.

Heat of Vaporization

1.0921X10+8 J/kmol at the melting point of 619.15 K (346 °C)

Heavy Atom Count

ICSC Number

0500

Log P

1.08300

MDL Number

MFCD00002516

MeSH Entry Terms

isophthalate;isophthalate, calcium (1:1)salt;isophthalate, copper (+2) salt;isophthalate, copper (+2) salt (1:1);isophthalate, disodium salt;isophthalate, iron (+2) salt;isophthalate, iron (+2) salt (1:1);isophthalic acid

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)

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.

Refractive Index

1.5100 (estimate)

Rotatable Bond Count

RTECS Number

NT2007000

Safety Description

24/25-36-26

Signal Word

Warning

Stability

Stable. Incompatible with strong oxidizing agents, strong bases.

Storage Conditions