[email protected]
CAS 158401-00-4 2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethanone molecular structure lightbox
CAS RN: 158401-00-4

2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethanone

  • Product code: SSC-066801
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: 1g
  • 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 158401-00-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

158401-00-4 / 2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethanone

Standard CAS: 158401-00-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
158401-00-4
Multi CAS
No
Molecular Formula
C8H2Cl3F3O
Molecular Weight
277.400000
Exact Mass
275.912332
SMILES
C1=C(C=C(C(=C1Cl)Cl)Cl)C(=O)C(F)(F)F
InChI
InChI=1S/C8H2Cl3F3O/c9-4-1-3(2-5(10)6(4)11)7(15)8(12,13)14/h1-2H
InChIKey
NVMZCQYOSPFJLE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
51.86
TPSA
17.07

LogP / Solubility

WLOGP
4.39
MLOGP
3.87
XLogP3
4.8
Consensus LogP
4.35
Log S (ESOL)
-4.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.23
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)
-1.29

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 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501

Customers Also Viewed

Get In Touch

Contact Us