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 | Hong Kong | Inquiry |
21900-33-4 / 3-bromo-4-methylbenzoyl chloride
Basic Information
CAS
21900-33-4
Multi CAS
No
Molecular Formula
C8H6BrClO
Molecular Weight
233.490000
Exact Mass
231.929060
SMILES
CC1=C(C=C(C=C1)C(=O)Cl)Br
InChI
InChI=1S/C8H6BrClO/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3
InChIKey
LQBIFQKBCLOXHC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
49.06
TPSA
17.07
LogP / Solubility
WLOGP
3.14
MLOGP
2.76
XLogP3
3.5
Consensus LogP
3.13
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
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)
-1.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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5-Fluoro-2-methylbenzoyl chloride
- CAS RN: 21900-39-0
- Product Code: starshine_CAS21900-39-0
- Purity/Analytical method: >99.0%
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