![CAS 1125812-58-9 1-[3-Chloro-5-trifluoromethylphenyl]-2,2,2-trifluoroethanone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1125812-58-9.gif)
CAS RN: 1125812-58-9
1-[3-Chloro-5-trifluoromethylphenyl]-2,2,2-trifluoroethanone
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260514 | 1g / 5g / 25g / 100g / 500g | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: SSC-012942
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: 5g
- Available purity: ＞95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ＞95% | 0 Out of Stock | Beijing | Inquiry |
1125812-58-9 / 1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
1-(3-chloro-5-(trifluoromethyl)phenyl)-2,2,2-trifluoroethanone | 1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone | EC 808-269-3
Basic Information
CAS
1125812-58-9
Multi CAS
Yes
Molecular Formula
C9H3ClF6O
Molecular Weight
276.560000
Exact Mass
275.977661
SMILES
C1=C(C=C(C=C1C(F)(F)F)Cl)C(=O)C(F)(F)F
InChI
InChI=1S/C9H3ClF6O/c10-6-2-4(7(17)9(14,15)16)1-5(3-6)8(11,12)13/h1-3H
InChIKey
KPHAJQJWTSUTQU-UHFFFAOYSA-N
Synonyms
1-(3-chloro-5-(trifluoromethyl)phenyl)-2,2,2-trifluoroethanone
1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
EC 808-269-3
RefChem:74296
808-269-3
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
46.84
TPSA
17.07
LogP / Solubility
WLOGP
4.1
MLOGP
3.62
XLogP3
4.2
Consensus LogP
3.97
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.98
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)
-1.49
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)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501
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