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111812-58-9

Basic Information
CAS No.: 111812-58-9
Name: Fenpyroximate
Article Data: 3
Molecular Structure:
Molecular Structure of 111812-58-9 (Fenpyroximate)
Formula: C24H27N3O4
Molecular Weight: 421.496
Synonyms: 4-[[[[(1,3-Dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylene]amino]oxy]methyl]-benzoic acid 1,1-dimethylethyl ester;
EINECS: 242-070-7
Density: 1.136 g/cm3
Melting Point: 99-102 °C
Boiling Point: 546.215 °C at 760 mmHg
Flash Point: 284.141 °C
Appearance: light beige crystalline
Hazard Symbols: HarmfulXn, DangerousN
Risk Codes: 20-50/53
Safety: 22-60-61
Transport Information: UN 3077 9/PG 3
PSA: 74.94000
LogP: 5.02680
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Specification

The Benzoic acid,4-[[[[(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylene]amino]oxy]methyl]-,1,1-dimethylethyl ester, with its CAS registry number 111812-58-9, has the systematic name of tert-butyl 4-[({[(E)-(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylidene]amino}oxy)methyl]benzoate. And it has the molecular formula of C24H27N3O4 and molecular weight of 421.49. Besides, it belongs to the product categories which include Acaricides Pesticides & Metabolites; Alpha Sort; E-GAlphabetic.

The characteristics of Benzoic acid,4-[[[[(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylene]amino]oxy]methyl]-,1,1-dimethylethyl ester are as follows: (1)ACD/LogP: 5.96; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6; (4)ACD/LogD (pH 7.4): 6; (5)ACD/BCF (pH 5.5): 13168; (6)ACD/BCF (pH 7.4): 13169; (7)ACD/KOC (pH 5.5): 30927; (8)ACD/KOC (pH 7.4): 30929; (9)#H bond acceptors: 7; (10)#Freely Rotating Bonds: 9; (11)Polar Surface Area: 74.94 Å2; (12)Index of Refraction: 1.561; (13)Molar Refractivity: 120.2 cm3; (14)Molar Volume: 371.113 cm3; (15)Polarizability: 47.651×10-24cm3; (16)Surface Tension: 39.56 dyne/cm; (17)Density: 1.136 g/cm3; (18)Flash Point: 284.141 °C; (19)Enthalpy of Vaporization: 82.525 kJ/mol; (20)Boiling Point: 546.215 °C at 760 mmHg.

When you are dealing with this chemical, you should be careful. For one thing, it is harmful which may cause damage to health. And it is harmful if by inhalation. For another thing, it is dangerous for the environment which may present an immediate or delayed danger to one or more components of the environment, and this chemical may cause long-term adverse effects in the aquatic environment. Therefore, you should take the following instructions. Do not breathe dust while using. And this material and its container must be disposed of as hazardous waste and then avoid releasing to the environment after using.

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:O=C(OC(C)(C)C)c1ccc(cc1)CO\N=C\c3c(nn(c3Oc2ccccc2)C)C
(2)InChI:InChI=1/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+
(3)InChIKey:YYJNOYZRYGDPNH-MFKUBSTIBX
(4)Std. InChI:InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+
(5)Std. InChIKey:YYJNOYZRYGDPNH-MFKUBSTISA-N