Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g, 10g
- Available purity: ≥95%
- Inventory rows with stock: 5
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | ≥95% | 2 In Stock | Shanghai | Inquiry |
| 0.25g | ≥95% | 2 In Stock | Shanghai | Inquiry |
| 1g | ≥95% | 2 In Stock | Shenzhen | Inquiry |
| 5g | ≥95% | 2 In Stock | Hong Kong | Inquiry |
| 10g | ≥95% | 2 In Stock | Hong Kong | Inquiry |
2091024-23-4 / methyl 3-bromo-4-(difluoromethyl)benzoate
Basic Information
CAS
2091024-23-4
Multi CAS
No
Molecular Formula
C9H7BrF2O2
Molecular Weight
265.050000
Exact Mass
263.959750
SMILES
COC(=O)C1=CC(=C(C=C1)C(F)F)Br
InChI
InChI=1S/C9H7BrF2O2/c1-14-9(13)5-2-3-6(8(11)12)7(10)4-5/h2-4,8H,1H3
InChIKey
JXPGJFPREZGPFA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
50.44
TPSA
26.3
LogP / Solubility
WLOGP
3.17
MLOGP
2.8
XLogP3
3.1
Consensus LogP
3.02
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.26
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)
-2.08
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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