[email protected]
CAS 157021-61-9 2,6-DICHLORO-4-(TRIFLUOROMETHYL)BENZONITRILE molecular structure lightbox
CAS RN: 157021-61-9

2,6-DICHLORO-4-(TRIFLUOROMETHYL)BENZONITRILE

  • Product code: SSC-066228
GET A QUOTE
Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 157021-61-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

157021-61-9 / 2,6-dichloro-4-(trifluoromethyl)benzonitrile

Standard CAS: 157021-61-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
157021-61-9
Multi CAS
No
Molecular Formula
C8H2Cl2F3N
Molecular Weight
240.010000
Exact Mass
238.951639
SMILES
C1=C(C=C(C(=C1Cl)C#N)Cl)C(F)(F)F
InChI
InChI=1S/C8H2Cl2F3N/c9-6-1-4(8(11,12)13)2-7(10)5(6)3-14/h1-2H
InChIKey
NCXSSFQXQAOREM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
1
Molar refractivity
46.18
TPSA
23.79

LogP / Solubility

WLOGP
3.88
MLOGP
3.42
XLogP3
3.8
Consensus LogP
3.7
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.44
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)
-1.43

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H330 (50%): Fatal if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us