4-Chlorophthalic acid

HCID 6964CAS 89-20-3

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Basic information

Standard SMILES: O=C(O)c1ccc(Cl)cc1C(=O)O
InChIKey: DVIPPHSQIBKWSA-UHFFFAOYSA-N
Molecular formula: C8H5ClO4
Average molar mass: 200.57 g/mol
Monoisotopic mass: 199.98763632

Names & identifiers

Preferred name: 4-Chlorophthalic acid
IUPAC: 4-chlorophthalic acid
English name: 4-Chlorophthalic acid
Molecular formula: C8H5ClO4
Molecular weight: 200.58

Names & synonyms

4-CHLOROPHTHALIC ACID1,2-Benzenedicarboxylic acid, 4-chloro-Phthalic acid, 4-chloro-UNII-F7T40O3AM64-CHLORO-1,2-BENZENEDICARBOXYLIC ACIDF7T40O3AM6EINECS 201-886-3NSC 57755NSC-57755J95.379BDTXSID2045022RefChem:98611

Show more names

4-ChlorophthalicaciP-CHLOROPHTHALIC ACID4-chloro-o-phthalic acid

DTXCID0025022Phthalic acid, 4-chloro-(8CI)201-886-3DVIPPHSQIBKWSA-UHFFFAOYSA-NInChI=1/C8H5ClO4/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,(H,10,11)(H,12,1389-20-34-chlorobenzene-1,2-dicarboxylic acidMFCD00044755

Database identifiers

CAS: 89-20-3
PubChem CID: 6964
DTXSID: DTXSID2045022
UNII: F7T40O3AM6
EC Number: 201-886-3
Nikkaji: J95.379B

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 74.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 228

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Collision Cross Section132.5 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID0044442]

Physicochemical properties

Melting point: 157 °C · 157 °C
Boiling point: 399.5 · 399.5±27.0 °C(Predicted)
Density: 1.586 · 1.586±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 2.88 · 2.88±0.10(Predicted)
Appearance: White to off-white Solid
CAS DataBase Reference: 89 · 89-20-3(CAS DataBase Reference)
FDA UNII: 7 T40O3AM6 · F7T40O3AM6
EPA Substance Registry System: 1 · 1,2-Benzenedicarboxylic acid, 4-chloro- (89-20-3)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
TSCA: TSCA listed

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 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-Benzenedicarboxylic acid, 4-chloro-

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

tsca: TSCA listed
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1,2-Benzenedicarboxylic acid, 4-chloro-: ACTIVE

Applications · 1 item

Description4-Chlorophthalic acid is converted into biphenyltetracarboxylic acid by dehalogenation and quantitative reaction, and this compound is useful in industry as a raw material for, for example, heat-resistant resins and resin plasticizers. A known method for producing 4-chlorophthalic acid is, for example, a method of chlorinating phthalic acid in an aqueous medium in the presence of caustic alkali. A common method is to use a caustic alkali aqueous solution in which chlorine is dissolved as a bed solution. Chlorine gas is supplied to react.