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Home> Hot Product Listed Q   > Quinazoline, 7-bromo-

Quinazoline, 7-bromo-

Iupac Name:7-bromoquinazoline
CAS No.:89892-22-8
Molecular Weight:209.04
Molecular Formula:C8H5 Br N2 (Products with the same molecular formula)
MOL File:89892-22-8.mol
Names and Identifiers
Synonyms

7-BromoquinazolineQuinazoline, 7-bromo-

Inchi
InChI=1/C8H5BrN2/c9-7-2-1-3-8-6(7)4-10-5-11-8/h1-5H
Canonical Smiles
C1=CC2=CN=CN=C2C=C1Br
Properties
Refractive Index
1.685
Safety and Handling
Specification

From molecular structure of 7-Bromoquinazoline (CAS NO.89892-22-8) , we can know:
Canonical SMILES: C1=CC2=CN=CN=C2C=C1Br
InChI: InChI=1S/C8H5BrN2/c9-7-2-1-6-4-10-5-11-8(6)3-7/h1-5H
InChIKey: KMVULHBAEVRKCP-UHFFFAOYSA-N

Computational chemical data

Molecular Weight:209.0427 [g/mol]
Molecular Formula:C8H5BrN2
XLogP3:1.8
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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