CAS 1698-53-9 4,5-Dichloro-2-phenyl-3(2H)-pyridazinone (HCID 72813)

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Basic information

CAS: 1698-53-9
Standard SMILES: O=c1c(Cl)c(Cl)cnn1-c1ccccc1
InChIKey: VKWCOHVAHQOJGU-UHFFFAOYSA-N
Molecular formula: C10H6Cl2N2O
Average molar mass: 241.07 g/mol
Monoisotopic mass: 239.98571817

Names & identifiers

Preferred name: 4,5-Dichloro-2-phenyl-3(2H)-pyridazinone
IUPAC: 4,5-dichloro-2-phenylpyridazin-3-one
English name: 1-PHENYL-4,5-DICHLORO-6-PYRIDAZONE
Molecular formula: C10H6Cl2N2O
Molecular weight: 241.07

Names & synonyms

1698-53-94,5-Dichloro-2-phenyl-3(2H)-pyridazinone2-Phenyl-4,5-dichloro-3-pyridazinoneN78AH78WRVNSC-224369NSC-642642DTXSID60168751RefChem:478069DTXCID3091242216-917-64,5-dichloro-2-phenylpyridazin-3(2H)-one1-Phenyl-4,5-dichloro-6-pyridazone

Show more names

1-Phenyl-4AKOS B029234AURORA KA-446OTAVA-BB BB01286300375-dichloro-6-pyridazone1-Phenyl-4,5-dichloro-6-pyridazine1-PHENYL-4,5-DICHLORO-5-PYRIDAZONE,5-Dichloro-1-phenyl-6-pyridazone.

4,5-Dichloro-2-phenylpyridazin-3-one3(2H)-Pyridazinone, 4,5-dichloro-2-phenyl-MFCD000064704,5-dichloro-2-phenyl-2,3-dihydropyridazin-3-one4,5-Dichloro-2,3-dihydro-2-phenylpyridazin-3-one1-Fenyl-4,5-dichlor-6-pyridazinon4,5-Dichloro-2-phenyl-pyridazin-3-one2-phenyl-4,5-dichloro-3(2H)-pyridazinone

Database identifiers

CAS: 1698-53-9
PubChem CID: 72813
DTXSID: DTXSID60168751

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 32.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 332

Experimental & physicochemical properties

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physicochemical properties

Melting point: 164 · 164-166 °C (lit.)
Boiling point: 307 · 307.0±52.0 °C(Predicted)
Density: 1.4887 · 1.4887 (rough estimate)
refractive index: 1.55 · 1.5500 (estimate)
storage temp.: Sealed in dry,Room Temperature
pka: -3.44 · -3.44±0.60(Predicted)
form: Crystalline Powder
color: Light beige
InChI: 1S/C10H6Cl2N2O/c11-8-6-13-14(10(15)9(8)12)7-4-2-1-3-5-7/h1-6H
InChIKey: VKWCOHVAHQOJGU-UHFFFAOYSA-N
SMILES: ClC1=C(Cl)C(=O)N(N=C1)c2ccccc2
CAS DataBase Reference: 1698 · 1698-53-9(CAS DataBase Reference)

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 41 reports by companies from 4 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: 2
rtecs: UR6200000
hs_code: 29339980
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39
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-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses1-Phenyl-4,5-dichloro-6-pyridazone is part of a group of arylated pyridazin-3(2H)-one compounds that act as anti-cancer agents. 1-Phenyl-4,5-dichloro-6-pyridazone also has herbicidal activity.