CAS RN: 393-75-9
4-Chloro-3,5-dinitrobenzotrifluoride
Product Availability
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2 package records2 with current stock2 grade groups
- Product code: ICTC0994
- Purity/Analytical Methods: >98.0%(GC)
393-75-9 / 2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene
Basic Information
CAS
393-75-9
Multi CAS
Yes
Molecular Formula
C7H2CLF3N2O4
Molecular Weight
270.550000
Exact Mass
269.965519
InChI
InChI=1S/C7H2ClF3N2O4/c8-6-4(12(14)15)1-3(7(9,10)11)2-5(6)13(16)17/h1-2H
InChIKey
HFHAVERNVFNSHL-UHFFFAOYSA-N
Physical Properties
Melting Point
133 to 136 °F (NTP, 1992)
Physical Description
4-chloro-3,5-dinitro-alpha,alpha,alpha-trifluorotoluene appears as yellow crystals. (NTP, 1992)
Dry Powder
Yellow solid; [CAMEO] Yellow crystalline solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
49.76
TPSA
86.28
LogP / Solubility
WLOGP
3.18
MLOGP
2.8
XLogP3
2.5
Consensus LogP
2.83
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
