Basic information
- CAS
19763-68-9- Standard SMILES
O=C(Nc1ccccc1)OC(C[N+](=O)[O-])C(Cl)(Cl)Cl- InChIKey
RFJFZILWLCPSIX-UHFFFAOYSA-N- Molecular formula
- C10H9Cl3N2O4
- Average molar mass
- 327.5 g/mol
- Monoisotopic mass
- 325.96279
Names & identifiers
- Preferred name
- (1,1,1-trichloro-3-nitropropan-2-yl) N-phenylcarbamate
- IUPAC
- (1,1,1-trichloro-3-nitropropan-2-yl) N-phenylcarbamate
- English name
- 2-((Chloromethyl)thio)pyrimidine
- Molecular formula
- C5H5ClN2S
- Molecular weight
- 160.62
Names & synonyms
19763-68-9NSC74404SCHEMBL13898832DTXSID10941672NSC-74404NSC131095NSC-1310951,1,1-Trichloro-3-nitropropan-2-yl hydrogen phenylcarbonimidatePyrimidine, 2-[(chloromethyl)thio]-2-[(chloromethyl)sulfanyl]pyrimidine
Database identifiers
- CAS
19763-68-9、19834-93-6- PubChem CID
- 252452
- DTXSID
DTXSID10941672
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 84.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 324
Physicochemical properties
- Melting point
- 47.7 · 47.7-48.1 °C
- Boiling point
- 239.3 · 239.3±23.0 °C(Predicted)
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- pka
- -0.44 · -0.44±0.33(Predicted)
Chemistry & industry
Suppliers1 total
Nanjing Moldeep Biochemical Co., Ltd.+86-25-58282389 +86-17351037455 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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