Trichloro-1,4-benzoquinone

HCID 69453

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Basic information

CAS: 634-85-5
Standard SMILES: O=C1C=C(Cl)C(=O)C(Cl)=C1Cl
InChIKey: KSFNQTZBTVALRV-UHFFFAOYSA-N
Molecular formula: C6HCl3O2
Average molar mass: 211.4 g/mol
Monoisotopic mass: 209.90421231

Names & identifiers

Preferred name: Trichloro-1,4-benzoquinone
IUPAC: 2,3,5-trichlorocyclohexa-2,5-diene-1,4-dione
English name: 2,3,5-TRICHLORO-1,4-BENZOQUINONE
Molecular formula: C6HCl3O2
Molecular weight: 211.43

Names & synonyms

634-85-5Trichloro-para-benzoquinoneTC-P-BzqTrichloro-4-benzoquinonetrichloro-1,4-benzoquinonep-Benzoquinone, 2,3,5-trichloro-2,5-Cyclohexadiene-1,4-dione, 2,3,5-trichloro-RefChem:8992012,3,5-Trichloro-1,4-benzoquinoneTrichloro-p-benzoquinone2,3,5-trichlorocyclohexa-2,5-diene-1,4-dione2,5-Cyclohexadiene-1,4-dione,2,3,5-trichloro-

Show more names

benzoquinone,2,3,5-trichloro-Fluconazole Impurity 39 (Simeconazole)

NSC-4010852,3,5-Trichloro-2,5-cyclohexadiene-1,4-dione2,3,5-Trichloro-p-benzoquinoneTrichlorchinonTrichlorobenzoquinoneQuinone, trichloro-NSC401085NSC 401085

Database identifiers

CAS: 634-85-5
PubChem CID: 69453
DTXSID: DTXSID7073220
UNII: UUC2PJ5B2S
EC Number: 804-236-2
Nikkaji: J47.985C

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 34.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 301

Experimental & physicochemical properties

SpringerMaterials PropertiesBoiling point

Physicochemical properties

Melting point: 169 · 169-170 °C(Solv: ligroine (8032-32-4); chloroform (67-66-3))
Boiling point: 303.59 °C · 303.59°C (rough estimate)
Density: 1.7291 · 1.7291 (rough estimate)
refractive index: 1.4501 · 1.4501 (estimate)
FDA UNII: 2 PJ5B2S · UUC2PJ5B2S
EPA Substance Registry System: 2 · 2,5-Cyclohexadiene-1,4-dione, 2,3,5-trichloro- (634-85-5)
Symbol(GHS): 9 · GHS09,GHS06
Signal word: Danger
Hazard statements: 319 · H319-H301+H331-H400-H315-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P273-P391-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301+H331 (97.4%): Toxic if swallowed or if inhaled [Danger Acute toxicity, oral; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (97.4%)

Safety data

Signal word: Danger
Symbol(GHS): GHS09,GHS06
Hazard statements: H319-H301+H331-H400-H315-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P273-P391-P501