CAS RN: 639826-30-5
methyl 4-chloro-2-(difluoromethoxy)benzoate
- Product code: SSC-173766
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: ≥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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
639826-30-5 / methyl 4-chloro-2-(difluoromethoxy)benzoate
Basic Information
CAS
639826-30-5
Multi CAS
Yes
Molecular Formula
C9H7CLF2O3
Molecular Weight
236.600000
Exact Mass
236.005178
InChI
InChI=1S/C9H7ClF2O3/c1-14-8(13)6-3-2-5(10)4-7(6)15-9(11)12/h2-4,9H,1H3
InChIKey
INPJFZSWLFHSDV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
49.42
TPSA
35.53
LogP / Solubility
WLOGP
2.73
MLOGP
2.41
XLogP3
4.4
Consensus LogP
3.18
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
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)
-2.23
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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