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CAS 112226-61-6 HALOFENOZIDE molecular structure lightbox
CAS RN: 112226-61-6

HALOFENOZIDE

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  • Product code: starshine_CAS112226-61-6
  • Purity/Analytical Methods: >99.0%
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112226-61-6 / N'-benzoyl-N'-tert-butyl-4-chlorobenzohydrazide

Halofenozide | N'-benzoyl-N'-tert-butyl-4-chlorobenzohydrazide | RH-0345

Standard CAS: 112226-61-6 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
112226-61-6
Multi CAS
No
Molecular Formula
C18H19ClN2O2
Molecular Weight
330.800000
Exact Mass
330.113506
SMILES
CC(C)(C)N(C(=O)C1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C18H19ClN2O2/c1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h4-12H,1-3H3,(H,20,22)
InChIKey
CNKHSLKYRMDDNQ-UHFFFAOYSA-N
Synonyms
Halofenozide N'-benzoyl-N'-tert-butyl-4-chlorobenzohydrazide RH-0345 C81K20PELV 4-chlorobenzoic acid 2-benzoyl-2-(1,1-dimethylethyl)hydrazide

Physical Properties

Melting Point
198.0 to 199.0 °C
Density
0.38
Appearance
White solid
State
Solid
Storage Conditions
Store in well-ventilated area. Store in a dry area. Store out of direct sunlight in a cool place. Do not store this material near food, feed or drinking water. Keep container tightly closed when not in use. The minimum recommended storage temperature for this material in 32 °F (0 °C). The maximum recommended storage temperature for this material is 110 °F (43 °C). /MACH 2 2SC Insecticide/ Store in a cool dry well-ventilated area. Prevent cross contamination with other pesticides, fertilizers, food, and feed. Store in original container and out of reach of children. Do not allow product to freeze. /MACH 2 2SC Insecticide/

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
91.28
TPSA
49.41

LogP / Solubility

WLOGP
3.93
MLOGP
3.47
XLogP3
3
Consensus LogP
3.47
Log S (ESOL)
-4.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.31
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H317: May cause an allergic skin reaction [Warning Sensitization, Skin] H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501

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