4-Chlorophthalic acid
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Basic information
- CAS
89-20-3- 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 propertiesFilling in
- XLogP
- 2.4
- Topological polar surface area
- 74.6 Ų
- 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 Ų [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)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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
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.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
14 records
Compound notes
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