CAS RN: 1180536-37-1
Ethyl 2-(2-bromophenyl)-2,2-difluoroacetate
- Product code: SSC-017895
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 |
1180536-37-1 / ethyl 2-(2-bromophenyl)-2,2-difluoroacetate
ETHYL 2-(2-BROMOPHENYL)-2,2-DIFLUOROACETATE | MFCD17015814 | Ethyl (2-bromophenyl)(difluoro)acetate
Basic Information
CAS
1180536-37-1
Multi CAS
No
Molecular Formula
C10H9BrF2O2
Molecular Weight
279.080000
Exact Mass
277.975400
SMILES
CCOC(=O)C(C1=CC=CC=C1Br)(F)F
InChI
InChI=1S/C10H9BrF2O2/c1-2-15-9(14)10(12,13)7-5-3-4-6-8(7)11/h3-6H,2H2,1H3
InChIKey
RTNVPBUMFKGBIX-UHFFFAOYSA-N
Synonyms
ETHYL 2-(2-BROMOPHENYL)-2,2-DIFLUOROACETATE
MFCD17015814
Ethyl (2-bromophenyl)(difluoro)acetate
SCHEMBL19925655
SCHEMBL30682977
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
54.67
TPSA
26.3
LogP / Solubility
WLOGP
3.1
MLOGP
2.74
XLogP3
3.5
Consensus LogP
3.11
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.41
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)
-2.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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