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Quinazoline, 6-bromo-(CAS No. 89892-21-7)

Quinazoline, 6-bromo- C8H5BrN2 (cas 89892-21-7) Molecular Structure

89892-21-7 Structure

Identification and Related Records

【Name】
Quinazoline, 6-bromo-
【Iupac name】
6-bromoquinazoline
【CAS Registry number】
89892-21-7
【Synonyms】
6-Bromoquinazoline
【Molecular Formula】
C8H5 Br N2 (Products with the same molecular formula)
【Molecular Weight】
209.04
【Inchi】
InChI=1/C8H5BrN2/c9-7-1-2-8-6(3-7)4-10-5-11-8/h1-5H
【Canonical SMILES】
C1=CC2=NC=NC=C2C=C1Br
【MOL File】
89892-21-7.mol

Chemical and Physical Properties

【Density】
1.657 g/cm3
【Boiling Point】
304.254 °C at 760 mmHg
【Refractive Index】
1.685
【Flash Point】
137.808 °C
【Computed Properties】
Molecular Weight:209.0427 [g/mol]
Molecular Formula:C8H5BrN2
XLogP3:1.7
H-Bond Donor:0
H-Bond Acceptor:0
Rotatable Bond Count:0
Exact Mass:207.963611
MonoIsotopic Mass:207.963611
Topological Polar Surface Area:25.8
Heavy Atom Count:11
Formal Charge:0
Complexity:140
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:2
Effective Rotor Count:0
Conformer Sampling RMSD:0.4
CID Conformer Count:1

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