CAS RN: 261763-17-1
3-CHLORO-4-(TRIFLUOROMETHOXY)BENZOYL CHLORIDE
- Product code: SSC-123223
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
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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
261763-17-1 / 3-chloro-4-(trifluoromethoxy)benzoyl chloride
Basic Information
CAS
261763-17-1
Multi CAS
No
Molecular Formula
C8H3Cl2F3O2
Molecular Weight
259.010000
Exact Mass
257.946219
SMILES
C1=CC(=C(C=C1C(=O)Cl)Cl)OC(F)(F)F
InChI
InChI=1S/C8H3Cl2F3O2/c9-5-3-4(7(10)14)1-2-6(5)15-8(11,12)13/h1-3H
InChIKey
BAFYBTOKEKLGKH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
48.32
TPSA
26.3
LogP / Solubility
WLOGP
3.62
MLOGP
3.19
XLogP3
4.2
Consensus LogP
3.67
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.59
Class (SILICOS-IT)
Slightly 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)
-1.73
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
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5-CHLORO-2-(TRIFLUOROMETHYL)PHENYLACETIC ACID
- CAS RN: 261763-25-1
- Product Code: SSC-123229
