Benzenepropanenitrile,4-iodo-β-oxo- supplier

Name
4-Iodobenzoylacetonitrile
EINECS
CAS No. 206346-33-0
Article Data8
CAS DataBase
Density 1.772 g/cm³
Solubility
Melting Point 187.4-188.4 °C
Formula C₉H₆INO
Boiling Point 386.4 °C at 760 mmHg
Molecular Weight 271.057
Flash Point 187.5 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-(4-iodophenyl)-3-oxopropanenitrile;4-Iodobenzoylacetonitrile;
PSA 40.86000
LogP 2.38758

Benzenepropanenitrile,4-iodo-β-oxo- Specification

The CAS register number of Benzenepropanenitrile,4-iodo-β-oxo- is 206346-33-0. It also can be called as 4-Iodobenzoylacetonitrile and the systematic name about this chemical is 3-(4-iodophenyl)-3-oxopropanenitrile. The molecular formula about this chemical is C₉H₆INO and the molecular weight is 271.0545.

Physical properties about Benzenepropanenitrile,4-iodo-β-oxo- are: (1)ACD/LogP: 2.17; (2)ACD/LogD (pH 5.5): 2.17; (3)ACD/LogD (pH 7.4): 1.9; (4)ACD/BCF (pH 5.5): 26; (5)ACD/BCF (pH 7.4): 14.03; (6)ACD/KOC (pH 5.5): 357.32; (7)ACD/KOC (pH 7.4): 192.8; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 40.86 Å²; (11)Index of Refraction: 1.62; (12)Molar Refractivity: 53.73 cm³; (13)Molar Volume: 152.9 cm³; (14)Polarizability: 21.3x10^-24cm³; (15)Surface Tension: 54.8 dyne/cm; (16)Enthalpy of Vaporization: 63.54 kJ/mol; (17)Boiling Point: 386.4 °C at 760 mmHg; (18)Vapour Pressure: 3.54E-06 mmHg at 25°C .

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(CC#N)c1ccc(I)cc1
(2)InChI: InChI=1/C9H6INO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2
(3)InChIKey: QPMWEBPDZJGVNS-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C9H6INO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2
(5)Std. InChIKey: QPMWEBPDZJGVNS-UHFFFAOYSA-N

Product Name

4-Iodobenzoylacetonitrile

Benzenepropanenitrile,4-iodo-β-oxo- Specification

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