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CAS 1897-50-3 5-Chloro-2,4,6-trifluoroisophthalonitrile molecular structure lightbox
CAS RN: 1897-50-3

5-Chloro-2,4,6-trifluoroisophthalonitrile

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  • Product code: starshine_CAS1897-50-3
  • Purity/Analytical Methods: >99.0%
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1897-50-3 / 5-chloro-2,4,6-trifluorobenzene-1,3-dicarbonitrile

Standard CAS: 1897-50-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1897-50-3
Multi CAS
No
Molecular Formula
C8ClF3N2
Molecular Weight
216.550000
Exact Mass
215.970210
SMILES
C(#N)C1=C(C(=C(C(=C1F)Cl)F)C#N)F
InChI
InChI=1S/C8ClF3N2/c9-5-7(11)3(1-13)6(10)4(2-14)8(5)12
InChIKey
GBKXRWNDORMHSG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
H-bond acceptors
2
Molar refractivity
40.76
TPSA
47.58

LogP / Solubility

WLOGP
2.5
MLOGP
2.2
XLogP3
2.3
Consensus LogP
2.33
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.14
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)
-2.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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