CAS 825633-94-1 5-Iodo-2,3-dihydropyridazin-3-one (HCID 16638330)

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Basic information

CAS: 825633-94-1
Standard SMILES: O=c1cc(I)cn[nH]1
InChIKey: UZWMMCWOUBWROK-UHFFFAOYSA-N
Molecular formula: C4H3IN2O
Average molar mass: 221.98 g/mol
Monoisotopic mass: 221.92901072

Names & identifiers

Preferred name: 5-Iodo-2,3-dihydropyridazin-3-one
IUPAC: 4-iodo-1H-pyridazin-6-one
English name: 5-Iodo-2,3-dihydropyridazin-3-one
Molecular formula: C4H3IN2O
Molecular weight: 221.98

Names & synonyms

5-Iodo-2,3-dihydropyridazin-3-one5-IODO-3(2H)-PYRIDAZINONERefChem:536327866-299-2825633-94-15-Iodopyridazin-3(2H)-one4-iodo-1H-pyridazin-6-oneMFCD086936205-IODO-2H-PYRIDAZIN-3-ONE3(2H)-PYRIDAZINONE, 5-IODO-SCHEMBL15885916CS-W019630

Show more names

5-lodopyridazin-3(2H)-one5-Iodo-3(2H)-pyridazinone, 95+%5-Iodo-2,3-dihydropyridazin-3-on5-I0D0-2,3- DIHYDR0PYRIDAZIN-3-0NE

GS-3815PB18920AC-25204SY113272AMY10774SCHEMBL700125DTXSID50586263AKOS00027838

Database identifiers

CAS: 825633-94-1
PubChem CID: 16638330
DTXSID: DTXSID50586263
EC Number: 866-299-2
Nikkaji: J2.128.599D

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 41.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 173

Physicochemical properties

Melting point: 147 · 147-148 ºC
Density: 2.4 · 2.40
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: solid
pka: 10.27 · 10.27±0.40(Predicted)
Appearance: Light yellow to green yellow Solid
InChI: InChI=1S/C4H3IN2O/c5-3-1-4(8)7-6-2-3/h1-2H,(H,7,8)
InChIKey: UZWMMCWOUBWROK-UHFFFAOYSA-N
SMILES: C1(=O)NN=CC(I)=C1
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315-H335
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
WGK Germany: 3 · WGK 3

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: WGK 3
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H319-H315-H335
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362