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33954-75-5

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Basic Information
CAS No.: 33954-75-5
Name: 2-(2-Chlorophenyl)-2-ethoxy-N1-hydroxyacetamidine
Molecular Structure:
Molecular Structure of 33954-75-5 (2-(2-Chlorophenyl)-2-ethoxy-N1-hydroxyacetamidine)
Formula: C10H13ClN2O2
Molecular Weight: 228.678
Synonyms: 2-(o-Chlorophenyl)-2-ethoxyacetamidoxime;2-(2-Chlorophenyl)-2-ethoxy-N-hydroxy-ethanimidamide;2-(2-Chlorophenyl)-2-ethoxyacetamidoxime;BRN 2850785;CID9570523;LS-10409;
Density: 1.279 g/cm3
Boiling Point: 372.382 °C at 760 mmHg
Flash Point: 179.011 °C
PSA: 65.34000
LogP: 2.86430
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Specification

The Acetamidoxime, 2-(2-chlorophenyl)-2-ethoxy- with CAS registry number of 33954-75-5 is also known as 2-(2-Chlorophenyl)-2-ethoxyacetamidoxime. The IUPAC name is 2-(2-Chlorophenyl)-2-ethoxy-N'-hydroxyethanimidamide. In addition, the formula is C10H13ClN2O2 and the molecular weight is 228.68.

Physical properties about Acetamidoxime, 2-(2-chlorophenyl)-2-ethoxy- are: (1)ACD/LogP: 1.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 43; (6)ACD/BCF (pH 7.4): 56; (7)ACD/KOC (pH 5.5): 480; (8)ACD/KOC (pH 7.4): 619; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 67.84Å2; (13)Index of Refraction: 1.559; (14)Molar Refractivity: 57.706 cm3; (15)Molar Volume: 178.792 cm3; (16)Polarizability: 22.876×10-24cm3; (17)Surface Tension: 43.337 dyne/cm; (18)Density: 1.279 g/cm3; (19)Flash Point: 179.011 °C; (20)Enthalpy of Vaporization: 65.357 kJ/mol; (21)Boiling Point: 372.382 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES: Clc1ccccc1C(OCC)C(=N\O)\N
2. InChI: InChI=1/C10H13ClN2O2/c1-2-15-9(10(12)13-14)7-5-3-4-6-8(7)11/h3-6,9,14H,2H2,1H3,(H2,12,13)
3. InChIKey: PTAMVVGINUXBPU-UHFFFAOYAH
4. Std. InChI: InChI=1S/C10H13ClN2O2/c1-2-15-9(10(12)13-14)7-5-3-4-6-8(7)11/h3-6,9,14H,2H2,1H3,(H2,12,13)
5. Std. InChIKey: PTAMVVGINUXBPU-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 300mg/kg (300mg/kg)   Journal of Medicinal Chemistry. Vol. 17, Pg. 702, 1974.