CAS RN: 42874-03-3
Oxyfluorfen
Product Availability
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4 package records2 with current stock3 grade groups
- Product code: starshine_CAS42874-03-3
- Purity/Analytical Methods: >99.0%
42874-03-3 / 2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene
Basic Information
CAS
42874-03-3
Multi CAS
No
Molecular Formula
C15H11CLF3NO4
Molecular Weight
361.700000
Exact Mass
361.032870
InChI
InChI=1S/C15H11ClF3NO4/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19/h3-8H,2H2,1H3
InChIKey
OQMBBFQZGJFLBU-UHFFFAOYSA-N
Physical Properties
Melting Point
85-90 °C (tech., 65-84 °C)
Boiling Point
358.2 °C
Density
1.49 g/L
Density: 1.35 at 73 °C
Physical Description
Oxyfluorfen is an orange crystalline solid. Non corrosive. Used as an herbicide.
Orange to dark red-brown solid; [HSDB]
Appearance
Orange crystalline solid at room temperature
Orange to deep red brown crystalline solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
80.79
TPSA
61.6
LogP / Solubility
WLOGP
5.46
MLOGP
4.82
XLogP3
4.7
Consensus LogP
4.99
Log S (ESOL)
-5.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.14
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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