CAS RN: 157433-36-8
3-(2-CHLORO-PHENYL)-PROPIONALDEHYDE
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.20250712 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS157433-36-8
- Purity/Analytical Methods: >99.0%
157433-36-8 / 3-(2-chlorophenyl)propanal
Basic Information
CAS
157433-36-8
Multi CAS
No
Molecular Formula
C9H9ClO
Molecular Weight
168.620000
Exact Mass
168.034193
SMILES
C1=CC=C(C(=C1)CCC=O)Cl
InChI
InChI=1S/C9H9ClO/c10-9-6-2-1-4-8(9)5-3-7-11/h1-2,4,6-7H,3,5H2
InChIKey
GCADRZXDZQALMW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
45.84
TPSA
17.07
LogP / Solubility
WLOGP
2.47
MLOGP
2.17
XLogP3
2.2
Consensus LogP
2.28
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.17
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)
-1.99
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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