CAS 1920-66-7 2-Chloro-5-nitropyrimidin-4-amine (HCID 74716)

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Basic information

CAS: 1920-66-7
Standard SMILES: Nc1nc(Cl)ncc1[N+](=O)[O-]
InChIKey: RZGOEIWDMVQJBQ-UHFFFAOYSA-N
Molecular formula: C4H3ClN4O2
Average molar mass: 174.54 g/mol
Monoisotopic mass: 173.99445302

Names & identifiers

Preferred name: 2-Chloro-5-nitropyrimidin-4-amine
IUPAC: 2-chloro-5-nitropyrimidin-4-amine
English name: 2-Chloro-5-nitropyrimidin-4-amine
Molecular formula: C4H3ClN4O2
Molecular weight: 174.55

Names & synonyms

2-Chloro-5-nitropyrimidin-4-amine4-Pyrimidinamine, 2-chloro-5-nitro-EINECS 217-648-7AI3-52033DTXSID00172756NSC 40838RefChem:469441DTXCID6095247217-648-71920-66-74-Amino-2-chloro-5-nitropyrimidineMFCD00127771

Show more names

KML-51IFLAB-BB F1930-0037nitropyrimidin-1-(2-prop-2-enoxyethoxy)butane2-CHLORO-5-NITRO-4-PYRIMIDINAMINE2-Chloro-5-nitropirimidin-4-amine2-Chloro-5-nitropyrimidine-4-amine2-Chloro-5-nitro-6-aminopyrimidine

2-Chloro-4-amino-5-nitropyrimidine2-Chloro-5-nitro-pyrimidin-4-amineNSC-40838CS-W017486AB03545NCGC00339205-01SY019860F1930-0037

Database identifiers

CAS: 1920-66-7
PubChem CID: 74716
DTXSID: DTXSID00172756
EC Number: 217-648-7
Nikkaji: J199.735A

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 97.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 161

Physicochemical properties

Melting point: 221 · 221-226 °C
Boiling point: 446 · 446.0±25.0 °C(Predicted)
Density: 1.712 · 1.712±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: -1.22 · -1.22±0.10(Predicted)
form: Solid
Appearance: Light yellow to yellow Solid
Water Solubility: Slightly soluble in water.
InChI: InChI=1S/C4H3ClN4O2/c5-4-7-1-2(9(10)11)3(6)8-4/h1H,(H2,6,7,8)
InChIKey: RZGOEIWDMVQJBQ-UHFFFAOYSA-N
SMILES: C1(Cl)=NC=C([N+]([O-])=O)C(N)=N1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS08
Signal word: Danger
Hazard statements: 302 · H302-H315-H319-H334-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

wgk: 3
hs_code: 29335990
risk_code: 22-36/37/38-43
Signal word: Danger
Symbol(GHS): GHS07,GHS08
hazard_code: Xn
safety_code: 26-36/37-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302-H315-H319-H334-H335
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2STOT SE 3
Precautionary statements: P301+P312+P330-P302+P352-P305+P351+P338