5-溴-2-氯嘧啶

【Name】

5-Bromo-2-chloropyrimidine

【Iupac name】

5-bromo-2-chloropyrimidine

【CAS Registry number】

32779-36-5

【Synonyms】

5-bromo-2-chloro-pyrimidine
Pyrimidine, 5-bromo-2-chloro-
2-chloro-5-bromopyrimidine

【Molecular Formula】

C₄H₂BrClN₂ (Products with the same molecular formula)

【Molecular Weight】

193.43

【Inchi】

InChI=1/C4H2BrClN2/c5-3-1-7-4(6)8-2-3/h1-2H

【Canonical SMILES】

C1=C(C=NC(=N1)Cl)Br

【Appearance】

off-white to beige crystalline powder

【Density】

1.86 g/cm³

【Melting Point】

78-80℃

【Boiling Point】

95°C 15mm

【Refractive Index】

1.588

【Flash Point】

95°C/15mm

【Water】

insoluble

【Solubilities】

insoluble

【Computed Properties】

Molecular Weight:193.42908 [g/mol]
Molecular Formula:C₄H₂BrClN₂
XLogP3-AA:1.9
H-Bond Donor:0
H-Bond Acceptor:0
Rotatable Bond Count:0
Exact Mass:191.908988
MonoIsotopic Mass:191.908988
Topological Polar Surface Area:25.8
Heavy Atom Count:8
Formal Charge:0
Complexity:72.4
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Cation Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:1
Effective Rotor Count:0
Conformer Sampling RMSD:0.4
CID Conformer Count:1

【Hazard Codes】

Xi:Irritant

【Risk Statements】

R36/37/38

【Safety Statements 】

S26;S37/39

【HazardClass】

IRRITANT

【Hazard Note】

Irritant