CAS RN: 864725-22-4
1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene
- Product code: SSC-195545
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
864725-22-4 / 1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene
Basic Information
CAS
864725-22-4
Multi CAS
No
Molecular Formula
C9H5CL2F3
Molecular Weight
241.030000
Exact Mass
239.972040
InChI
InChI=1S/C9H5Cl2F3/c1-5(9(12,13)14)6-2-7(10)4-8(11)3-6/h2-4H,1H2
InChIKey
UYBQBUZXULIDMQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
51.55
TPSA
0.0000
LogP / Solubility
WLOGP
4.57
MLOGP
4.03
XLogP3
5.1
Consensus LogP
4.57
Log S (ESOL)
-4.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.14
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)
-0.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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