Benzonitrile,4-(benzoyloxy)-3,5-diiodo- supplier

Name
4-HYDROXY-3,5-DIIODOBENZONITRILE BENZOATE
EINECS
CAS No. 3861-43-6
Density 2.17 g/cm³
Solubility
Melting Point
Formula C₁₄H₇I₂NO₂
Boiling Point 561.6 °C at 760mmHg
Molecular Weight 475.024
Flash Point 293.5 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Benzonitrile,4-hydroxy-3,5-diiodo-, benzoate (7CI,8CI);
PSA 50.09000
LogP 3.98668

Benzonitrile,4-(benzoyloxy)-3,5-diiodo- Specification

The CAS registry number of Benzonitrile,4-(benzoyloxy)-3,5-diiodo- is 3861-43-6. This chemical's molecular formula is C₁₄H₇I₂NO₂ and molecular weight is 475.02. What's more, its systematic name is called 4-Cyano-2,6-diiodophenyl benzoate.

Physical properties about this chemical are: (1)ACD/LogP: 5.03; (2)#of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.03; (4)ACD/LogD (pH 7.4): 5.03; (5)ACD/BCF (pH 5.5): 3925.3; (6)ACD/BCF (pH 7.4): 3925.3; (7)ACD/KOC (pH 5.5): 13004.33; (8)ACD/KOC (pH 7.4): 13004.33; (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: 1.741; (14)Molar Refractivity: 88.36 c^m3; (15)Molar Volume: 218.8 cm³; (16)Polarizability: 35.02×10^-24 cm³; (17)Surface Tension: 72.4 dyne/cm; (18)Density: 2.17 g/cm³; (19)Flash Point: 293.5 °C; (20)Enthalpy of Vaporization: 84.45 kJ/mol; (21)Boiling Point: 561.6 °C at 760 mmHg; (22)Vapour Pressure: 1.22E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(Oc1c(I)cc(C#N)cc1I)c2ccccc2
(2) InChI: InChI=1/C14H7I2NO2/c15-11-6-9(8-17)7-12(16)13(11)19-14(18)10-4-2-1-3-5-10/h1-7H
(3) InChIKey: QFBJGGXQUWKJSB-UHFFFAOYAL

Product Name

4-HYDROXY-3,5-DIIODOBENZONITRILE BENZOATE

Benzonitrile,4-(benzoyloxy)-3,5-diiodo- Specification

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