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63895-78-3

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Basic Information
CAS No.: 63895-78-3
Name: (±)-acetyl(4-methoxyphenyl)acetonitrile
Article Data: 14
Molecular Structure:
Molecular Structure of 63895-78-3 ((±)-acetyl(4-methoxyphenyl)acetonitrile)
Formula: C11H11NO2
Molecular Weight: 189.214
Synonyms: 1-Cyano-1-(4-methoxyphenyl)propan-2-one;2-(4-Methoxyphenyl)-3-oxobutanenitrile;Acetoacetonitrile, 2-(p-methoxyphenyl)-;NSC 12224;Benzeneacetonitrile,a-acetyl-4-methoxy-, (?à)-;
EINECS: 264-550-5
Density: 1.08 g/cm3
Melting Point: 80 °C
Boiling Point: 365.2 °C at 760 mmHg
Flash Point: 159.6 °C
PSA: 50.09000
LogP: 1.96568
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Specification

The Benzeneacetonitrile, a-acetyl-4-methoxy-, with the CAS registry number 63895-78-3 and EINECS registry number 264-550-5, has the systematic name of (1-acetyl-4-methoxycyclohexa-2,4-dien-1-yl)acetonitrile. And the molecular formula of this chemical is C11H11NO2. In addition, it should be stored in the dry and cool environment.

The physical properties of Benzeneacetonitrile, a-acetyl-4-methoxy- are as following: (1)ACD/LogP: 0.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.24; (4)ACD/LogD (pH 7.4): 0.24; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 32.29; (8)ACD/KOC (pH 7.4): 32.29; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 50.09 Å2; (13)Index of Refraction: 1.507; (14)Molar Refractivity: 52.33 cm3; (15)Molar Volume: 175.8 cm3; (16)Polarizability: 20.74×10-24cm3; (17)Surface Tension: 40.5 dyne/cm; (18)Density: 1.08 g/cm3; (19)Flash Point: 159.6 °C; (20)Enthalpy of Vaporization: 61.14 kJ/mol; (21)Boiling Point: 365.2 °C at 760 mmHg; (22)Vapour Pressure: 1.6E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#CCC1(C(=O)C)/C=C\C(\OC)=C/C1
(2)InChI: InChI=1/C11H13NO2/c1-9(13)11(7-8-12)5-3-10(14-2)4-6-11/h3-5H,6-7H2,1-2H3
(3)InChIKey: POVVYVUMRYBWIK-UHFFFAOYAJ