Benzeneacetonitrile, α-[4-(hydroxyimino)-2-methyl-2,5-cyclohexadien-1-ylidene]- supplier

Name
[(4E)-4-(hydroxyimino)-2-methylcyclohexa-2,5-dien-1-ylidene](phenyl)acetonitrile
EINECS
CAS No. 839-75-8
Density 1.099 g/cm³
Solubility
Melting Point
Formula C₁₅H₁₂N₂O
Boiling Point 409.695 °C at 760 mmHg
Molecular Weight 236.273
Flash Point 201.577 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2,5-Cyclohexadiene-D1,α-acetonitrile, 2-methyl-4-oxo-α-phenyl-, oxime (7CI,8CI);NSC406634;[(4E)-4-(hydroxyimino)-2-methylcyclohexa-2,5-dien-1-ylidene](phenyl)acetonitrile;
PSA
LogP

Benzeneacetonitrile, α-[4-(hydroxyimino)-2-methyl-2,5-cyclohexadien-1-ylidene]- Specification

The Benzeneacetonitrile, α-[4-(hydroxyimino)-2-methyl-2,5-cyclohexadien-1-ylidene]-, with the CAS registry number 839-75-8, is also known as 2,5-Cyclohexadiene-D1,α-acetonitrile, 2-methyl-4-oxo-α-phenyl-, oxime (7CI,8CI). This chemical's molecular formula is C₁₅H₁₂N₂O and molecular weight is 236.27. What's more, its IUPAC name is 2-[(4E)-4-hydroxyimino-2-methylcyclohexa-2,5-dien-1-ylidene]-2-phenylacetonitrile.

Physical properties of Benzeneacetonitrile, α-[4-(hydroxyimino)-2-methyl-2,5-cyclohexadien-1-ylidene]- are: (1)ACD/LogP: 5.09; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 138; (6)ACD/BCF (pH 7.4): 134; (7)ACD/KOC (pH 5.5): 1184; (8)ACD/KOC (pH 7.4): 1152; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 56.38 Å²; (13)Index of Refraction: 1.587; (14)Molar Refractivity: 72.212 cm³; (15)Molar Volume: 214.975 cm³; (16)Polarizability: 28.627×10^-24cm³; (17)Surface Tension: 42.527 dyne/cm; (18)Density: 1.099 g/cm³; (19)Flash Point: 201.577 °C; (20)Enthalpy of Vaporization: 69.793 kJ/mol; (21)Boiling Point: 409.695 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC(=NO)C=CC1=C(C#N)C2=CC=CC=C2
(2)Isomeric SMILES: CC1=C/C(=N/O)/C=CC1=C(C#N)C2=CC=CC=C2
(3)InChI: InChI=1S/C15H12N2O/c1-11-9-13(17-18)7-8-14(11)15(10-16)12-5-3-2-4-6-12/h2-9,18H,1H3/b15-14?,17-13+
(4)InChIKey: USQBNZUXODUGMS-MRQVLDCYSA-N

Product Name

[(4E)-4-(hydroxyimino)-2-methylcyclohexa-2,5-dien-1-ylidene](phenyl)acetonitrile

Benzeneacetonitrile, α-[4-(hydroxyimino)-2-methyl-2,5-cyclohexadien-1-ylidene]- Specification

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