Basic information
- CAS
496863-48-0- Standard SMILES
CSc1nccc(C(C)=O)n1- InChIKey
WXQMROLQWGTVBM-UHFFFAOYSA-N- Molecular formula
- C7H8N2OS
- Average molar mass
- 168.22 g/mol
- Monoisotopic mass
- 168.03573406
Names & identifiers
- Preferred name
- 1-[2-(Methylsulfanyl)pyrimidin-4-yl]ethan-1-one
- IUPAC
- 1-(2-methylsulfanylpyrimidin-4-yl)ethanone
- English name
- Ethanone, 1-[2-(methylthio)-4-pyrimidinyl]- (9CI)
- Molecular formula
- C7H8N2OS
- Molecular weight
- 168.22
Names & synonyms
1-[2-(methylsulfanyl)pyrimidin-4-yl]ethan-1-one1-(2-(methylsulfanyl)pyrimidin-4-yl)ethan-1-oneRefChem:421292889-768-3496863-48-01-(2-(methylthio)pyrimidin-4-yl)ethanone1-(2-methylsulfanylpyrimidin-4-yl)ethanone1-[2-(METHYLSULFANYL)-4-PYRIMIDINYL]-1-ETHANONEMFCD09263472Ethanone, 1-[2-(methylthio)-4-pyrimidinyl]- (9CI)4-acetyl-2-methylthiopyrimidine1-(2-(Methylthio)pyrimidin-4-yl)ethan-1-one
Show more names
4-Acetyl-2-(methylsulphanyl)pyrimidine1-[2-(Methylthio)-4-pyrimidinyl]ethanone1-[2-(Methylsulfanyl)pyriMidin-4-yl]-1-ethanone
1-(2-Methylsulfanyl-pyrimidin-4-yl)-ethanone1-[2-(methylthio)pyrimidin-4-yl]ethanoneEthanone, 1-[2-(methylthio)-4-pyrimidinyl]-4-Acetyl-2-(methylthio)pyrimidineSCHEMBL750794DTXSID10470134WXQMROLQWGTVBM-UHFFFAOYSA-NSBB069033
Database identifiers
- CAS
496863-48-0- PubChem CID
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 68.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 151
Physicochemical properties
- Boiling point
- 301 ℃ · 301℃
- Density
- 1.23 · 1.23
- Flash point
- 136 ℃ · 136℃
- storage temp.
- Inert atmosphere,Room Temperature
- pka
- -1.05 · -1.05±0.20(Predicted)
- Appearance
- White to off-white Solid
- InChI
- InChI=1S/C7H8N2OS/c1-5(10)6-3-4-8-7(9-6)11-2/h3-4H,1-2H3
- InChIKey
- WXQMROLQWGTVBM-UHFFFAOYSA-N
- SMILES
- C(=O)(C1C=CN=C(SC)N=1)C
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- HazardClass
- IRRITANT
- HS Code
- 2933599590 · 2933599590
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, 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 CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)
Safety data
- hs_code
- 2933599590
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers51 total
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Sichuan Biosynce Pharmatech Co., Ltd.[email protected]
宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
Aladdin Scientific[email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
Related reactions
4 records
Compound notes
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