CAS RN: 1205513-88-7
3-Chloro-5-formylbenzonitrile
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.20260102 | 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: SSC-021566
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 | Shenzhen | Inquiry |
1205513-88-7 / 3-chloro-5-formylbenzonitrile
3-Chloro-5-formylbenzonitrile | 3-Cyano-5-chlorobenzaldehyde | MFCD18392412
Basic Information
CAS
1205513-88-7
Multi CAS
No
Molecular Formula
C8H4ClNO
Molecular Weight
165.570000
Exact Mass
164.998141
SMILES
C1=C(C=C(C=C1C#N)Cl)C=O
InChI
InChI=1S/C8H4ClNO/c9-8-2-6(4-10)1-7(3-8)5-11/h1-3,5H
InChIKey
WZUIHJLIAGZINI-UHFFFAOYSA-N
Synonyms
3-Chloro-5-formylbenzonitrile
3-Cyano-5-chlorobenzaldehyde
MFCD18392412
3-Chloro-5-formyl-benzonitrile
5-chloro-3-formylbenzonitrile
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
41.55
TPSA
40.86
LogP / Solubility
WLOGP
2.02
MLOGP
1.78
XLogP3
1.7
Consensus LogP
1.83
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.54
Class (SILICOS-IT)
Moderately 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)
-2.29
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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