CAS RN: 21900-39-0
5-Fluoro-2-methylbenzoyl chloride
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS21900-39-0
- Purity/Analytical Methods: >99.0%
21900-39-0 / 5-fluoro-2-methylbenzoyl chloride
Basic Information
CAS
21900-39-0
Multi CAS
No
Molecular Formula
C8H6ClFO
Molecular Weight
172.580000
Exact Mass
172.009121
SMILES
CC1=C(C=C(C=C1)F)C(=O)Cl
InChI
InChI=1S/C8H6ClFO/c1-5-2-3-6(10)4-7(5)8(9)11/h2-4H,1H3
InChIKey
HBAQRSDZSVESSF-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
41.32
TPSA
17.07
LogP / Solubility
WLOGP
2.51
MLOGP
2.21
XLogP3
2.9
Consensus LogP
2.54
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.99
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)
-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
