CAS RN: 874-42-0
2,4-Dichlorobenzaldehyde
Product Availability
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4 package records4 with current stock1 grade group
- Product code: ICTD0330
- Purity/Analytical Methods: >95.0%(GC)
874-42-0 / 2,4-dichlorobenzaldehyde
Basic Information
CAS
874-42-0
Multi CAS
Yes
Molecular Formula
C7H4CL2O
Molecular Weight
175.010000
Exact Mass
173.963920
InChI
InChI=1S/C7H4Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-4H
InChIKey
YSFBEAASFUWWHU-UHFFFAOYSA-N
Physical Properties
Melting Point
156 to 163 °F (NTP, 1992)
Boiling Point
451 °F at 760 mmHg (NTP, 1992)
Density
1.33 at 212 °F (NTP, 1992) - Denser than water; will sink
Physical Description
2,4-dichlorobenzaldehyde appears as white crystalline solid or off-white chunky solid with black specks and a pungent odor. Average shelf life 1 year in a closed container. (NTP, 1992)
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
41.85
TPSA
17.07
LogP / Solubility
WLOGP
2.81
MLOGP
2.47
XLogP3
3
Consensus LogP
2.76
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.25
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)
-1.8
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
