CAS RN: 21900-24-3
4-Chloro-3-methylbenzoyl chloride
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260527 | 1g / 5g / 25g / 100g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS21900-24-3
- Purity/Analytical Methods: >99.0%
21900-24-3 / 4-chloro-3-methylbenzoyl chloride
Basic Information
CAS
21900-24-3
Multi CAS
No
Molecular Formula
C8H6Cl2O
Molecular Weight
189.040000
Exact Mass
187.979570
SMILES
CC1=C(C=CC(=C1)C(=O)Cl)Cl
InChI
InChI=1S/C8H6Cl2O/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3
InChIKey
NECBSSKNQDXVKN-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
46.37
TPSA
17.07
LogP / Solubility
WLOGP
3.03
MLOGP
2.66
XLogP3
4
Consensus LogP
3.23
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
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)
-1.72
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
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- CAS RN: 21900-39-0
- Product Code: starshine_CAS21900-39-0
- Purity/Analytical method: >99.0%
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