CAS RN: 149946-42-9
2-(3-CHLORO-PROPENYL)-1,4-DIFLUORO-BENZENE, 95%mixTBCasstabilizer
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250402 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: LINC926565
149946-42-9 / 2-[(E)-3-chloroprop-1-enyl]-1,4-difluorobenzene
Basic Information
CAS
149946-42-9
Multi CAS
No
Molecular Formula
C9H7ClF2
Molecular Weight
188.600000
Exact Mass
188.020434
SMILES
C1=CC(=C(C=C1F)/C=C/CCl)F
InChI
InChI=1S/C9H7ClF2/c10-5-1-2-7-6-8(11)3-4-9(7)12/h1-4,6H,5H2/b2-1+
InChIKey
BQORONBSXKWTEZ-OWOJBTEDSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
46.11
TPSA
0.0000
LogP / Solubility
WLOGP
3.22
MLOGP
2.83
XLogP3
3.2
Consensus LogP
3.08
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
Class (SILICOS-IT)
Poorly 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)
-1.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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