CAS RN: 98-46-4
3-Nitrobenzotrifluoride
Product Availability
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3 package records3 with current stock1 grade group
- Product code: ICTN0280
- Purity/Analytical Methods: >96.0%(GC)
98-46-4 / 1-nitro-3-(trifluoromethyl)benzene
Basic Information
CAS
98-46-4
Multi CAS
Yes
Molecular Formula
C7F3H4NO2
Molecular Weight
191.110000
Exact Mass
191.019413
InChI
InChI=1S/C7H4F3NO2/c8-7(9,10)5-2-1-3-6(4-5)11(12)13/h1-4H
InChIKey
WHNAMGUAXHGCHH-UHFFFAOYSA-N
Physical Properties
Melting Point
27.7 °F (NTP, 1992)
FP: -5.0 °C
Boiling Point
397 °F at 760 mmHg (NTP, 1992)
203 °C
Density
1.437 at 59.9 °F (NTP, 1992) - Denser than water; will sink
1.437 @ 15.5 °C
Physical Description
3-nitro-alpha,alpha,alpha-trifluorotoluene is a pale oily liquid. Insoluble in water. (NTP, 1992)
Pale straw-colored liquid; [HSDB]
Appearance
PALE STRAW, THIN OILY LIQ
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
38.1
TPSA
43.14
LogP / Solubility
WLOGP
2.61
MLOGP
2.3
XLogP3
2.6
Consensus LogP
2.5
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
