CAS RN: 51512-09-5
2-Chlorophenylacetyl Chloride
Product Availability
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5 package records4 with current stock2 grade groups
- Product code: ICTC2504
- Purity/Analytical Methods: >98.0%(GC)(T)
51512-09-5 / 2-(2-chlorophenyl)acetyl chloride
Basic Information
CAS
51512-09-5
Multi CAS
No
Molecular Formula
C8H6CL2O
Molecular Weight
189.040000
Exact Mass
187.979570
InChI
InChI=1S/C8H6Cl2O/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4H,5H2
InChIKey
WIHSAOYVGKVRJX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
46.02
TPSA
17.07
LogP / Solubility
WLOGP
2.65
MLOGP
2.33
XLogP3
3
Consensus LogP
2.66
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
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
