Isophthalic acid

Compound Structure:

Synonyms:

benzene-1,3-dicarboxylic acid; m-Phthalic acid; 1,3-Benzenedicarboxylic acid; m-Benzenedicarboxylic acid; Acide isophtalique; Kyselina isoftalova; m-Dicarboxybenzene; meta-benzenedicarboxylic acid; iso-phthalic acid; isopthalic acid

Compound ID:

NMPC-1161

PubChem ID:

8496

Molecular Formula:

C8H6O4

Canonical SMILES:

C1=CC(=CC(=C1)C(=O)O)C(=O)O

InChIKey:

QQVIHTHCMHWDBS-UHFFFAOYSA-N

About the compound:

Isophthalic acid is a benzenedicarboxylic acid that is benzene substituted by carboxy groups at position 1 and 3. One of three possible isomers of benzenedicarboxylic acid, the others being phthalic and terephthalic acids. It is a conjugate acid of an isophthalate(1-).

GHS Hazard Statements

Not Classified

Reported as not meeting GHS hazard criteria by 649 of 710 companies (only ~ 8.6% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

Properties:

Chemical and Physical Properties

Property Name	Property Value
Molecular Weight	166.13 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	166.02660867 g/mol
Monoisotopic Mass	166.02660867 g/mol
Topological Polar Surface Area	74.6Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	179
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes
Physical Description	Dry Powder; Liquid; Other Solid; Pellets or Large Crystals
Boiling Point	Sublimes
Melting Point	347 °C
Density	1.53 at 4 °C
Solubility	Insoluble in benzene, ligroin and ether
Vapor Pressure	0.00000002 [mmHg]

Source: PubChem

Source Species:

Sclerocarya birrea spp caffra

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