CAS RN: 261762-95-2
6-CHLORO-2-FLUORO-3-METHYLPHENYLACETONITRILE
- Product code: SSC-123211
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: 25g
- 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 |
|---|---|---|---|---|
| 25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
261762-95-2 / 2-(6-chloro-2-fluoro-3-methylphenyl)acetonitrile
Basic Information
CAS
261762-95-2
Multi CAS
No
Molecular Formula
C9H7ClFN
Molecular Weight
183.610000
Exact Mass
183.025105
SMILES
CC1=C(C(=C(C=C1)Cl)CC#N)F
InChI
InChI=1S/C9H7ClFN/c1-6-2-3-8(10)7(4-5-12)9(6)11/h2-3H,4H2,1H3
InChIKey
CLBCEUZXYYSRHL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
45.46
TPSA
23.79
LogP / Solubility
WLOGP
2.85
MLOGP
2.51
XLogP3
2.7
Consensus LogP
2.69
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
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)
-1.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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