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CAS 1861-40-1 Benfluralin molecular structure lightbox
CAS RN: 1861-40-1

Benfluralin

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  • Product code: starshine_CAS1861-40-1
  • Purity/Analytical Methods: >99.0%
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1861-40-1 / N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline

Standard CAS: 1861-40-1 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1861-40-1
Multi CAS
No
Molecular Formula
C13H16F3N3O4
Molecular Weight
335.280000
Exact Mass
335.109290
SMILES
CCCCN(CC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C13H16F3N3O4/c1-3-5-6-17(4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3
InChIKey
SMDHCQAYESWHAE-UHFFFAOYSA-N

Physical Properties

Melting Point
65-66.5 °C MP: 64-66 °C /TECHNICAL PRODUCT/
Boiling Point
148-149 °C at 7 mm Hg; 121-122 °C at 0.5 mm Hg
Physical Description
Benfluralin is a yellow-orange solid. Herbicide. Yellow-orange solid; [Merck Index] Orange crystalline solid
Appearance
Yellow-orange crystals
State
Solid
Storage Conditions
Avoid freezing; store above 40 °F. Do not store near heat or open flame.

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
7
H-bond acceptors
5
Molar refractivity
77.55
TPSA
89.52

LogP / Solubility

WLOGP
4.15
MLOGP
3.67
XLogP3
5.3
Consensus LogP
4.37
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.12
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.82

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 Health Hazard Environmental Hazard
Signal
Warning
GHS Hazard Statements
H315: Causes skin irritation [Warning Skin corrosion/irritation] H317: May cause an allergic skin reaction [Warning Sensitization, Skin] H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation] H351: Suspected of causing cancer [Warning Carcinogenicity] H361d: Suspected of damaging the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P261, P264, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P318, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, P405, and P501 P261, P264, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, and P501 P273, P391, and P501 P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501

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