CAS 1780-27-4 4,5,6-Trichloropyrimidine (HCID 249007)

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Basic information

CAS: 1780-27-4
Standard SMILES: Clc1ncnc(Cl)c1Cl
InChIKey: AUWPHGWEYHEAIG-UHFFFAOYSA-N
Molecular formula: C4HCl3N2
Average molar mass: 183.42 g/mol
Monoisotopic mass: 181.920531

Names & identifiers

Preferred name: 4,5,6-Trichloropyrimidine
IUPAC: 4,5,6-trichloropyrimidine
English name: 4,5,6-Trichloropyrimidine
Molecular formula: C4HCl3N2
Molecular weight: 183.42

Names & synonyms

4,5,6-Trichloropyrimidine1780-27-4DTXSID20290123RefChem:96404DTXCID50241269605-816-6Pyrimidine, 4,5,6-trichloro-MFCD08458457NSC669024,5,6 trichloropyrimidineSCHEMBL83499SCHEMBL1197625

Show more names

4,5,6-ThichloropyriMidine4,5,6-Trichloro-1,3-diazine

CHEMBL1965328NSC 66902NSC-66902AKOS005259919AC-2411CS-W017036PS-3884SB57790

Database identifiers

CAS: 1780-27-4
PubChem CID: 249007
DTXSID: DTXSID20290123
ChEMBL: CHEMBL1965328
EC Number: 605-816-6

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 25.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 89

Physicochemical properties

Melting point: 53 °C · 53 °C
Boiling point: 87 °C · 87 °C / 12mmHg
Density: 1.641 · 1.641±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: soluble in Methanol
form: powder to crystal
pka: -5.72 · -5.72±0.26(Predicted)
color: White to Brown
InChI: InChI=1S/C4HCl3N2/c5-2-3(6)8-1-9-4(2)7/h1H
InChIKey: AUWPHGWEYHEAIG-UHFFFAOYSA-N
SMILES: C1=NC(Cl)=C(Cl)C(Cl)=N1
CAS DataBase Reference: 1780 · 1780-27-4(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319
Precautionary statements

Safety & regulation

Safety data

hs_code: 2933599590
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
Hazard statements: H302+H312+H332-H315-H319
REACH Registrations: Inactive
Precautionary statements: P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501