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Benzenepropanenitrile, b-methyl-a-phenyl- 5558-90-7 98%
【Name】
Benzenepropanenitrile, b-methyl-a-phenyl-
【CAS Registry number】
5558-90-7
【Synonyms】
Butyronitrile,2,3-diphenyl- (7CI,8CI)
2,3-Diphenylbutyronitrile
NSC 31918
【Molecular Formula】
C16H15 N (Products with the same molecular formula)
【Molecular Weight】
221.297
【Inchi】
InChI=1/C16H15N/c1-13(14-8-4-2-5-9-14)16(12-17)15-10-6-3-7-11-15/h2-11,13,16H,1H3
【Canonical SMILES】
CC(C1=CC=CC=C1)C(C#N)C2=CC=CC=C2
Chemical and Physical Properties
【Density】
1.049g/cm3
【Boiling Point】
334.4°C at 760 mmHg
【Refractive Index】
1.572
【Flash Point】
161°C
【Computed Properties】
Molecular Weight:221.297 [g/mol]
Molecular Formula:C16H15N
XLogP3-AA:3.9
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:3
Exact Mass:221.120449
MonoIsotopic Mass:221.120449
Topological Polar Surface Area:23.8
Heavy Atom Count:17
Formal Charge:0
Complexity:263
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:2
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:2
Effective Rotor Count:3
Conformer Sampling RMSD:0.6
CID Conformer Count:10
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