CAS RN: 1190865-44-1
1-(3,5-Dichloro-4-fluorophenyl)-2,2,2-trifluoroethanone
- Product code: SSC-019539
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 10g, 5g, 1g, 25g, 100g
- Available purity: ≥95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 10g | ≥95% | 3 In Stock | Beijing | Inquiry |
| 5g | ≥95% | 2 In Stock | Beijing | Inquiry |
| 1g | ≥95% | 1 In Stock | Shanghai | Inquiry |
| 25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
| 100g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1190865-44-1 / 1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethanone
1-(3,5-Dichloro-4-fluorophenyl)-2,2,2-trifluoroethanone | 1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethan-1-one | DTXSID101204874
Basic Information
CAS
1190865-44-1
Multi CAS
No
Molecular Formula
C8H2Cl2F4O
Molecular Weight
261.000000
Exact Mass
259.941883
SMILES
C1=C(C=C(C(=C1Cl)F)Cl)C(=O)C(F)(F)F
InChI
InChI=1S/C8H2Cl2F4O/c9-4-1-3(2-5(10)6(4)11)7(15)8(12,13)14/h1-2H
InChIKey
NSWPERXXSPCRCT-UHFFFAOYSA-N
Synonyms
1-(3,5-Dichloro-4-fluorophenyl)-2,2,2-trifluoroethanone
1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethan-1-one
DTXSID101204874
RefChem:422887
DTXCID101636293
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
46.81
TPSA
17.07
LogP / Solubility
WLOGP
3.88
MLOGP
3.42
XLogP3
4.1
Consensus LogP
3.8
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.69
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)
-1.56
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
Health Hazard
Environmental Hazard
Signal
Danger
GHS Hazard Statements
H302 (90.9%): Harmful if swallowed [Warning Acute toxicity, oral]
H304 (90.9%): May be fatal if swallowed and enters airways [Danger Aspiration hazard]
H315 (90.9%): Causes skin irritation [Warning Skin corrosion/irritation]
H411 (97%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P270, P273, P280, P301+P316, P301+P317, P302+P352, P321, P330, P331, P332+P317, P362+P364, P391, P405, and P501
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