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: 0.25g, 1g, 5g, 10g, 25g
- Available purity: ≥95%
- Inventory rows with stock: 2
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 1 In Stock | Shenzhen | Inquiry |
| 1g | ≥95% | 1 In Stock | Beijing | Inquiry |
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
| 10g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
| 25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
107947-17-1 / methyl 3-bromo-4-chlorobenzoate
METHYL 3-BROMO-4-CHLOROBENZOATE | MFCD09751943 | 3-Bromo-4-chloro-benzoic acid methyl ester
Basic Information
CAS
107947-17-1
Multi CAS
No
Molecular Formula
C8H6BrClO2
Molecular Weight
249.490000
Exact Mass
247.923970
SMILES
COC(=O)C1=CC(=C(C=C1)Cl)Br
InChI
InChI=1S/C8H6BrClO2/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4H,1H3
InChIKey
CLRJXWANIVYEHH-UHFFFAOYSA-N
Synonyms
METHYL 3-BROMO-4-CHLOROBENZOATE
MFCD09751943
3-Bromo-4-chloro-benzoic acid methyl ester
methyl 3-bromo-4-chloro-benzoate
Benzoic acid, 3-bromo-4-chloro-, methyl ester
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
50.49
TPSA
26.3
LogP / Solubility
WLOGP
2.89
MLOGP
2.55
XLogP3
3.1
Consensus LogP
2.85
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
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)
-2.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
