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37945-06-5

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Basic Information
CAS No.: 37945-06-5
Name: [5-chloro-2-[3-(chloromethyl)-4H-1,2,4-triazol-4-yl]phenyl] phenyl ketone
Article Data: 5
Molecular Structure:
Molecular Structure of 37945-06-5 ([5-chloro-2-[3-(chloromethyl)-4H-1,2,4-triazol-4-yl]phenyl] phenyl ketone)
Formula: C16H11Cl2N3O
Molecular Weight: 332.189
Synonyms: [5-chloro-2-[3-(chloromethyl)-4H-1,2,4-triazol-4-yl]phenyl] phenyl ketone;5-CHLORO-2-(3-CHLOROMETHYL-4H-1,2,4-TRIAZOL-4-YL)BENZOPHENONE;(5-Chloro-2-(3-chlorometh-yl-4H-1,2,4-triazol-4-yl)phenyl)phenyl methanone;Estazolam Related Compound A (10 mg) (5-Chloro-2-(3-chloromethyl-4H-1,2,4-triazol-4-yl)-benzophenone);EstazolaM Related CoMpound A
EINECS: 253-728-8
Density: 1.38 g/cm3
Boiling Point: 555.212 °C at 760 mmHg
Flash Point: 289.582 °C
PSA: 47.78000
LogP: 3.89050
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    Methanone,[5-chloro-2-[3-(chloromethyl)-4H-1,2,4-triazol-4-yl]phenyl]phenyl-

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  • Methanone,[5-chloro-2-[3-(chloromethyl)-4H-1,2,4-triazol-4-yl]phenyl]phenyl-

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  • Methanone,[5-chloro-2-[3-(chloromethyl)-4H-1,2,4-triazol-4-yl]phenyl]phenyl-

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    Methanone,[5-chloro-2-[3-(chloromethyl)-4H-1,2,4-triazol-4-yl]phenyl]phenyl-

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Specification

The Methanone,[5-chloro-2-[3-(chloromethyl)-4H-1,2,4-triazol-4-yl]phenyl]phenyl-, with CAS registry number 37945-06-5, has the systematic name of {5-chloro-2-[3-(chloromethyl)-4H-1,2,4-triazol-4-yl]phenyl}(phenyl)methanone. And the chemical formula of this chemical is C16H11Cl2N3O. What's more, its EINECS is 253-728-8.

Physical properties of Methanone,[5-chloro-2-[3-(chloromethyl)-4H-1,2,4-triazol-4-yl]phenyl]phenyl-: (1)ACD/LogP: 3.75; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 47.78 Å2; (7)Index of Refraction: 1.659; (8)Molar Refractivity: 88.754 cm3; (9)Molar Volume: 240.763 cm3; (10)Polarizability: 35.185×10-24cm3; (11)Surface Tension: 51.423 dyne/cm; (12)Density: 1.38 g/cm3; (13)Flash Point: 289.582 °C; (14)Enthalpy of Vaporization: 83.647 kJ/mol; (15)Boiling Point: 555.212 °C at 760 mmHg; (16)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc2cc(c(n1c(nnc1)CCl)cc2)C(=O)c3ccccc3
(2)InChI: InChI=1/C16H11Cl2N3O/c17-9-15-20-19-10-21(15)14-7-6-12(18)8-13(14)16(22)11-4-2-1-3-5-11/h1-8,10H,9H2
(3)InChIKey: KBWXJZXYNPXORC-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C16H11Cl2N3O/c17-9-15-20-19-10-21(15)14-7-6-12(18)8-13(14)16(22)11-4-2-1-3-5-11/h1-8,10H,9H2
(5)Std. InChIKey: KBWXJZXYNPXORC-UHFFFAOYSA-N