1,2-Cyclohexanedicarboxylic acid

HCID 15522

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 1687-30-5
Standard SMILES: O=C(O)C1CCCCC1C(=O)O
InChIKey: QSAWQNUELGIYBC-UHFFFAOYSA-N
Molecular formula: C8H12O4
Average molar mass: 172.18 g/mol
Monoisotopic mass: 172.07355886

Overview

a major metabolite of hexahydrophthalic anhydride

Names & identifiers

Preferred name: 1,2-Cyclohexanedicarboxylic acid
IUPAC: cyclohexane-1,2-dicarboxylic acid
English name: 1,2-CYCLOHEXANEDICARBOXYLIC ACID
Molecular formula: C8H12O4
Molecular weight: 172.18

Names & synonyms

1687-30-51,2-Cyclohexanedicarboxylic acidHEXAHYDROPHTHALIC ACIDHexahydroorthophthalic acidDTXSID60875751HHP acidRefChem:146058DTXCID301781155216-872-2cyclohexane-1,2-dicarboxylic acidcis-Hexahydrophthalic acidtrans-1,2-Cyclohexanedicarboxylic acid

Show more names

AURORA 4806AKOS BBS-00007758Lurasidone Impurity 481,2-Cyclohexanedioic acidRSYY(Vorapaxar Sulfatet)-52(1S)-Cyclohexane-1α,2β-dicarboxylic acid

Phthalic acid, hexahydro-Hexahydrophthalic acid; NSC 2391171,2-Benzenedicarboxylic acid, hexahydro-1,2-Cyclohexanedicarboxylic acid, trans-1,2-Cyclohexanedicarboxylic Acid; 1,2-Cyclohexanedicarboxylic acid; 1,2-Benzenedicarboxylic acid, hexahydro-; Hexahydrophthalic acid; NSC 239117EINECS 216-872-2NSC 239117Lurasidone Impurity 95

Database identifiers

CAS: 1687-30-5、2305-32-0、610-09-3
PubChem CID: 15522
DTXSID: DTXSID60875751
EC Number: 216-872-2
Nikkaji: J7.756I

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 74.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 177

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Organic Acids

Physicochemical properties

Melting point: 219 · 219-220℃
Boiling point: 384.1 · 384.1±35.0 °C(Predicted)
alpha: -0.1 · -0.1~+0.1°(20℃/D)(c=5,C2H5OH)
Density: 1.314 · 1.314±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 4.18 · 4.18±0.28(Predicted)
color: White to Off-White
CAS DataBase Reference: 1687 · 1687-30-5(CAS DataBase Reference)
EPA Substance Registry System: 1 · 1,2-Cyclohexanedicarboxylic acid (1687-30-5)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501
TSCA: TSCA listed

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (87.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P321, P330, P333+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationChemical: 1,2-Cyclohexanedicarboxylic acid

Hazards SummarySee Hexahydrophthalic anhydride.

Hazard Classes and CategoriesAcute Tox. 4 (87.5%)

Safety data

tsca: TSCA listed
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302
Precautionary statements: P264-P270-P301+P312-P330-P501

Chemistry & industry

Uses & manufacturing

UsesA major metabolite of hexahydrophthalic anhydride. [ChemIDplus]

General Manufacturing Information1,2-Cyclohexanedicarboxylic acid: ACTIVE

Applications

Usescis-1,2 cyclohexanedicarboxylic acid has been used to construct coordination polymers of various dimensions (0-d, 1-D, 2-D to 3-D). Some of these exhibit photoluminescence and catalytic activity