6-Chloro-3-methylpyrimidin-4(3H)-one

HCID 4366471
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Basic information

CAS
101079-62-3
Standard SMILES
Cn1cnc(Cl)cc1=O
InChIKey
IRYLYRQCDCQZHE-UHFFFAOYSA-N
Molecular formula
C5H5ClN2O
Average molar mass
144.56 g/mol
Monoisotopic mass
144.00904046

Names & identifiers

Preferred name
6-Chloro-3-methylpyrimidin-4(3H)-one
IUPAC
6-chloro-3-methylpyrimidin-4-one
English name
6-Chloro-3-MethylpyriMidin-4(3H)-one
Molecular formula
C5H5ClN2O
Molecular weight
144.56

Names & synonyms

6-Chloro-3-methylpyrimidin-4(3H)-one101079-62-3DTXSID40402428RefChem:307931DTXCID803532836-chloro-3-methylpyrimidin-4-oneMFCD009556506-CHLORO-3-METHYL-3,4-DIHYDROPYRIMIDIN-4-ONE6-chloro-3-methyl-pyrimidin-4-one4(3H)-Pyrimidinone, 6-chloro-3-methyl-DS-1224MB01596
Show more names
6-Chloro-3-methylpyrimidin-4(3H)
SY107818F2199-04986-chloro-3-methylA897246SCHEMBL15262534AKOS015920131CS-0034825EN300-252458

Database identifiers

CAS
101079-62-3
PubChem CID
4366471
DTXSID
DTXSID40402428
EC Number
876-335-9

Properties

Computed structural properties

XLogP
0.3
Topological polar surface area
32.7 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
0
Heavy atoms
9

Physicochemical properties

Melting point
87 · 87-88 °C(Solv: ligroine (8032-32-4))
Boiling point
196.7 · 196.7±50.0 °C(Predicted)
Density
1.37 · 1.37±0.1 g/cm3(Predicted)
storage temp.
Inert atmosphere,Room Temperature
pka
-1.53 · -1.53±0.68(Predicted)
Appearance
White to off-white Solid

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 3 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code
2933599590

Chemistry & industry

Suppliers34 total

上海康恩博医药科技有限公司17510465506 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
南京先景医药科技有限公司025-52760886 13073455575 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]

Related reactions

2 records
New reaction record

Compound notes

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