2,4,6-Trichloro-5-nitropyrimidine

HCID 4297843CAS 4359-87-9

Substructure search Find similar structures

Basic information

Standard SMILES: O=[N+]([O-])c1c(Cl)nc(Cl)nc1Cl
InChIKey: QGFWFWSBFMRDNP-UHFFFAOYSA-N
Molecular formula: C4Cl3N3O2
Average molar mass: 228.42 g/mol
Monoisotopic mass: 226.905609

Names & identifiers

Preferred name: 2,4,6-Trichloro-5-nitropyrimidine
IUPAC: 2,4,6-trichloro-5-nitropyrimidine
English name: 2,4,6-Trichloro-5-nitropyrimidine
Molecular formula: C4Cl3N3O2
Molecular weight: 228.42

Names & synonyms

2,4,6-trichloro-5-nitropyrimidine4359-87-9DTXSID30401687RefChem:1059625DTXCID103525422,4,6-trichloro-5-nitro-pyrimidineC4Cl3N3O2MFCD00091516PYRIMIDINE, 2,4,6-TRICHLORO-5-NITRO-5-NITRO-2,4,6-TRICHLOROPYRIMIDINESCHEMBL6285502,4,6-trichloronitropyrimidine

Show more names

2,4,6-TRICHLORO-5-NITROPYRIMDINE2,4,6-Trichloro-5-nitropyrimidine ,90%2,4,6-trichloro-5-nitro-pyriMidine 85+%2,4,6-Trichloro-5-nitro-pyrimidine, 95+%2,4,6-Trichloro-5-nitropyrimidine, tech.2,4,6-Trichloro-5-nitropyrimidine≥ 97% (HPLC)

QGFWFWSBFMRDNP-UHFFFAOYSA-N2,4,6-trichloro-5-nitro pyrimidineAKOS000279197AB03282CS-W002360GS-6099FT154562SY012518

Database identifiers

CAS: 4359-87-9
PubChem CID: 4297843
DTXSID: DTXSID30401687
EC Number: 809-386-2

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 71.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 175

Physicochemical properties

Melting point: 56 · 56-58℃
Boiling point: 314 ℃ · 314℃
Density: 1.848 · 1.848
Flash point: 143 ℃ · 143℃
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
form: solid
pka: -10.32 · -10.32±0.39(Predicted)
color: white
InChI: InChI=1S/C4Cl3N3O2/c5-2-1(10(11)12)3(6)9-4(7)8-2
InChIKey: QGFWFWSBFMRDNP-UHFFFAOYSA-N
SMILES: C1(Cl)=NC(Cl)=C([N+]([O-])=O)C(Cl)=N1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319
Precautionary statements: 305 · P305+P351+P338
HazardClass: IRRITANT
HS Code: 2933399990 · 2933399990

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.