2-Chloro-4-(phenylthio)pyrimidine

HCID 21995205
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Basic information

CAS
191729-21-2
Standard SMILES
Clc1nccc(Sc2ccccc2)n1
InChIKey
IWNKMHHAGXQADB-UHFFFAOYSA-N
Molecular formula
C10H7ClN2S
Average molar mass
222.69 g/mol
Monoisotopic mass
222.0018471

Names & identifiers

Preferred name
2-Chloro-4-(phenylthio)pyrimidine
IUPAC
2-chloro-4-phenylsulfanylpyrimidine
English name
2-Chloro-4-(phenylthio)pyrimidine
Molecular formula
C10H7ClN2S
Molecular weight
222.69

Names & synonyms

2-Chloro-4-(phenylthio)pyrimidine191729-21-22-CHLORO-4-(PHENYLSULFANYL)PYRIMIDINE2-chloro-4-phenylsulfanylpyrimidineSCHEMBL3690080DTXSID50621325IWNKMHHAGXQADB-UHFFFAOYSA-NAKOS009035726MB14537DB-065756F9994-8324Pyrimidine, 2-chloro-4-(phenylthio)-

Database identifiers

CAS
191729-21-2
PubChem CID
21995205
DTXSID
DTXSID50621325

Properties

Computed structural properties

XLogP
3.6
Topological polar surface area
51.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
2
Heavy atoms
14

Physicochemical properties

Boiling point
400.3 · 400.3±18.0 °C(Predicted)
Density
1.37 · 1.37±0.1 g/cm3(Predicted)
storage temp.
2 · 2-8°C
pka
-0.46 · -0.46±0.20(Predicted)
form
solid
InChI
1S/C10H7ClN2S/c11-10-12-7-6-9(13-10)14-8-4-2-1-3-5-8/h1-7H

Safety & regulation

Safety data

wgk
WGK 3
Storage Class
11 - Combustible Solids

Chemistry & industry

Suppliers5 total

宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
砌块化学科技（上海）有限公司021-20432219 13918097649 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
Nanjing Moldeep Biochemical Co., Ltd.+86-25-58282389 +86-17351037455 · [email protected]

Related reactions

4 records
New reaction record

Compound notes

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