CAS 49845-33-2 2,4-Dichloro-5-nitropyrimidine (HCID 521266)

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Basic information

CAS: 49845-33-2
Standard SMILES: O=[N+]([O-])c1cnc(Cl)nc1Cl
InChIKey: INUSQTPGSHFGHM-UHFFFAOYSA-N
Molecular formula: C4HCl2N3O2
Average molar mass: 193.97 g/mol
Monoisotopic mass: 192.94458163

Names & identifiers

Preferred name: 2,4-Dichloro-5-nitropyrimidine
IUPAC: 2,4-dichloro-5-nitropyrimidine
English name: 2,4-Dichloro-5-nitropyrimidine
Molecular formula: C4HCl2N3O2
Molecular weight: 193.98

Names & synonyms

2,4-Dichloro-5-nitropyrimidine49845-33-2DTXSID60334595RefChem:246252DTXCID70285685629-447-52,4-Dichloro-5-nitro-pyrimidinePyrimidine, 2,4-dichloro-5-nitro-MFCD00127867CS-W009121AB03558PS-4964

Show more names

JR-6659, 2,4-Dichloro-5-nitropyrimidine, 97%oro-5-nitropyrimidine5-Nitro-2,4-Dichloro pyrimidine2,4-Dichloro-5-nitro-1,3-diazine2,4-Dichloro-5-nitropyrimidine>2,4- twochloro -5-nitropyriMidine2,4-DICHLORO-5-NITROPYRIMIDINE 97%2,4-Dichloro-5-nitropyrimidine ,97%

2,4-Dichloro-5-nitropyrimidine, 97%CS-10732D37212,4-Dichloro-5-nitropyrimidine (DCM added for stab.)3-Nitro-2,4-dichloropyrimidine2.4-dichA7414FT-0630005

Database identifiers

CAS: 49845-33-2
PubChem CID: 521266
DTXSID: DTXSID60334595
EC Number: 629-447-5
Nikkaji: J2.391.013F

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 71.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 162

Physicochemical properties

Melting point: 28 · 28-32 °C
Boiling point: 0.9 °C0.5 · 0.9 °C0.5 mm Hg
Density: 2.0263 · 2.0263 (rough estimate)
refractive index: 1.61 · 1.6100 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
solubility: Chloroform (Slightly), Methanol (Slightly)
pka: -6.02 · -6.02±0.29(Predicted)
form: Liquid or Low Melting Solid
color: Clear yellow
Sensitive: Moisture Sensitive
InChI: InChI=1S/C4HCl2N3O2/c5-3-2(9(10)11)1-7-4(6)8-3/h1H
InChIKey: INUSQTPGSHFGHM-UHFFFAOYSA-N
SMILES: C1(Cl)=NC=C([N+]([O-])=O)C(Cl)=N1
CAS DataBase Reference: 49845 · 49845-33-2(CAS DataBase Reference)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 52 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.