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2157-98-4

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Basic Information
CAS No.: 2157-98-4
Name: Monocrotophos
Molecular Structure:
Molecular Structure of 2157-98-4 (Monocrotophos)
Formula: C7H14NO5P
Molecular Weight: 223.166
Synonyms: Dimethyl 1-methyl-3-(methylamino)-3-oxoprop-1-enyl phosphate;Monocron;
EINECS: 218-473-9
Density: 1.195 g/cm3
Boiling Point: 315.1 °C at 760 mmHg
Flash Point: 144.4 °C
PSA: 83.67000
LogP: 1.44460
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Specification

The Phosphoric acid, dimethyl 1-methyl-3-(methylamino)-3-oxo-1-propen-1-yl ester, with the CAS registry number of 2157-98-4, is also known as Monocron. Its EINECS registry number is 218-473-9. This chemical's molecular formula is C7H14NO5P and molecular weight is 223.163521. What's more, its IUPAC name is Dimethyl [4-(methylamino)-4-oxobut-2-en-2-yl] phosphate. In addition, this chemical can be used as insecticide. It is highly toxic to wild animals like birds, you should be careful when you are using this chemical.

Physical properties about Phosphoric acid, dimethyl 1-methyl-3-(methylamino)-3-oxo-1-propen-1-yl ester are: (1)ACD/LogP: -0.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.45; (4)ACD/LogD (pH 7.4): -0.45; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 13.58; (8)ACD/KOC (pH 7.4): 13.58; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 74.88 Å2; (13)Index of Refraction: 1.449; (14)Molar Refractivity: 50.11 cm3; (15)Molar Volume: 186.6 cm3; (16)Polarizability: 19.86×10-24 cm3; (17)Surface Tension: 36.2 dyne/cm; (18)Density: 1.195 g/cm3; (19)Flash Point: 144.4 °C; (20)Enthalpy of Vaporization: 55.63 kJ/mol; (21)Boiling Point: 315.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000446 mmHg at 25 °C.

You can still convert the following data into molecular structure:
(1) SMILES: O=P(OC)(OC)OC(=CC(=O)NC)C
(2) InChI: InChI=1/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)
(3) InChIKey: KRTSDMXIXPKRQR-UHFFFAOYAT