CAS 56962-08-4 4,5-Dichlorophthalic acid (HCID 92600)

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Basic information

CAS: 56962-08-4
Standard SMILES: O=C(O)c1cc(Cl)c(Cl)cc1C(=O)O
InChIKey: FDOQKGWUMUEJLX-UHFFFAOYSA-N
Molecular formula: C8H4Cl2O4
Average molar mass: 235.02 g/mol
Monoisotopic mass: 233.94866397

Overview

structure in first source

Names & identifiers

Preferred name: 4,5-Dichlorophthalic acid
IUPAC: 4,5-dichlorophthalic acid
English name: 4,5-Dichlorophthalic acid
Molecular formula: C8H4Cl2O4
Molecular weight: 235.02

Names & synonyms

4,5-Dichlorophthalic acid56962-08-41,2-Benzenedicarboxylic acid, 4,5-dichloro-DTXSID8069149D7B83DD567RefChem:96456DTXCID2042149260-478-34,5-dichlorobenzene-1,2-dicarboxylic acidMFCD000024934.5-Dichlorophthalic acidSCHEMBL1154451

Show more names

AKOS 92369Einecs 260-478-3RARECHEM AL BO 0785DICHLOROPHTHALIC ACID4,5-Dichlorphthalsure4,5-Dichlorophthalicaci1.4,5-dichlorophthalicacid4,5-DichlorophthalicAcid>4,5-Dichlorophthalicacid,99%

4,5-Dichlorophthalic acid, 99%BBL011614AKOS000120270NCGC00341442-01SY051519D71232AB01333222-02Z57127450

Database identifiers

CAS: 56962-08-4
PubChem CID: 92600
DTXSID: DTXSID8069149
UNII: D7B83DD567

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 74.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 230

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 198 · 198-200 °C (dec.)(lit.)
Boiling point: 422.1 · 422.1±45.0 °C(Predicted)
Density: 1.698 · 1.698±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 2.35 · 2.35±0.10(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C8H4Cl2O4/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2H,(H,11,12)(H,13,14)
InChIKey: FDOQKGWUMUEJLX-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=CC(Cl)=C(Cl)C=C1C(O)=O
CAS DataBase Reference: 56962 · 56962-08-4(CAS DataBase Reference)
EPA Substance Registry System: 1 · 1,2-Benzenedicarboxylic acid, 4,5-dichloro- (56962-08-4)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 2917399090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 22-24/25-26
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313