Benzeneacetonitrile, a-(2-methylpropyl)-(CAS No. 5558-31-6) CAS NO.5558-31-6

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Product Details

Keywords

Benzeneacetonitrile, a-(2-methylpropyl)-
5558-31-6
98%

Quick Details

ProName: Benzeneacetonitrile, a-(2-methylpropyl...
CasNo: 5558-31-6
Molecular Formula: C12H15 N
Appearance: Solid
Application: Organic Chemicals
DeliveryTime: according to client's demand quantity
PackAge: as requested
Port: SHANGHAI
ProductionCapacity: 100 Kilogram/Month
Purity: 99%
Storage: room temperature
Transportation: as requested
LimitNum: 1 Kilogram

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Details

【Name】
Benzeneacetonitrile, a-(2-methylpropyl)-
【Iupac name】
4-methyl-2-phenylpentanenitrile
【CAS Registry number】
5558-31-6
【Synonyms】
Valeronitrile,4-methyl-2-phenyl- (6CI,7CI,8CI)
4-Methyl-2-phenylpentanenitrile
NSC 97439
【Molecular Formula】
C12H15 N (Products with the same molecular formula)
【Molecular Weight】
0
【Inchi】
InChI=1S/C12H15N/c1-10(2)8-12(9-13)11-6-4-3-5-7-11/h3-7,10,12H,8H2,1-2H3
【Canonical SMILES】
CC(C)CC(C#N)C1=CC=CC=C1
【MOL File】
5558-31-6.mol
Chemical and Physical Properties
【Density】
0.947g/cm3
【Boiling Point】
266.6°Cat760mmHg
【Flash Point】
116.9°C
【Computed Properties】
Molecular Weight:173.2542 [g/mol]
Molecular Formula:C12H15N
XLogP3-AA:3.3
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:3
Exact Mass:173.120449
MonoIsotopic Mass:173.120449
Topological Polar Surface Area:23.8
Heavy Atom Count:13
Formal Charge:0
Complexity:181
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
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:1
Effective Rotor Count:3
Conformer Sampling RMSD:0.6
CID Conformer Count:6

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