3-Cyanostyrene 5338-96-5

Details:

Identification and Related Records
【Name】
3-Cyanostyrene
【CAS Registry number】
5338-96-5
【Synonyms】
-
3-ethenylbenzonitrile
4-{(2E)-2-[1-(3,4-dichlorophenyl)ethylidene]hydrazino}-5,6-dimethyl-2-phenylpyrimidine
【Molecular Formula】
C20H18Cl2N4 (Products with the same molecular formula)
【Molecular Weight】
385.2897
【Inchi】
InChI=1/C20H18Cl2N4/c1-12-13(2)23-20(15-7-5-4-6-8-15)24-19(12)26-25-14(3)16-9-10-17(21)18(22)11-16/h4-11H,1-3H3,(H,23,24,26)/b25-14+
【Canonical SMILES】
CC1=C(N=C(N=C1NN=C(C)C2=CC(=C(C=C2)Cl)Cl)C3=CC=CC=C3)C
【Isomers smiles】
CC1=C(N=C(N=C1N/N=C(\C)/C2=CC(=C(C=C2)Cl)Cl)C3=CC=CC=C3)C
【MOL File】
5338-96-5.mol
Chemical and Physical Properties
【Density】
1.26g/cm3
【Boiling Point】
449.7°C at 760 mmHg
【Refractive Index】
1.628
【Flash Point】
225.8°C
【Computed Properties】
Molecular Weight:385.28972 [g/mol]
Molecular Formula:C20H18Cl2N4
XLogP3-AA:6.1
H-Bond Donor:1
H-Bond Acceptor:1
Rotatable Bond Count:4
Tautomer Count:3
Exact Mass:384.090852
MonoIsotopic Mass:384.090852
Topological Polar Surface Area:50.2
Heavy Atom Count:26
Formal Charge:0
Complexity:480
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:1
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Donor Count:1
Feature 3D Cation Count:2
Feature 3D Ring Count:3
Effective Rotor Count:4
Conformer Sampling RMSD:0.8
CID Conformer Count:30