CAS RN: 21900-42-5
2,4-DIMETHYLBENZOYL CHLORIDE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260608 | 250mg / 1g / 5g / 25g | Confirm by inquiry | Shanghai, Chongqing | Inquiry |
- Product code: SSC-105429
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
21900-42-5 / 2,4-dimethylbenzoyl chloride
Basic Information
CAS
21900-42-5
Multi CAS
No
Molecular Formula
C9H9ClO
Molecular Weight
168.620000
Exact Mass
168.034193
SMILES
CC1=CC(=C(C=C1)C(=O)Cl)C
InChI
InChI=1S/C9H9ClO/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3
InChIKey
JUOGRBULLOEKKQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
46.1
TPSA
17.07
LogP / Solubility
WLOGP
2.68
MLOGP
2.36
XLogP3
3.2
Consensus LogP
2.75
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.1
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)
-1.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
