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CAS 15516-47-9 4-Methyl Phenoxy Acetyl Chloride molecular structure lightbox
CAS RN: 15516-47-9

4-Methyl Phenoxy Acetyl Chloride

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  • Product code: starshine_CAS15516-47-9
  • Purity/Analytical Methods: >99.0%
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15516-47-9 / 2-(4-methylphenoxy)acetyl chloride

Standard CAS: 15516-47-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
15516-47-9
Multi CAS
No
Molecular Formula
C9H9ClO2
Molecular Weight
184.620000
Exact Mass
184.029107
SMILES
CC1=CC=C(C=C1)OCC(=O)Cl
InChI
InChI=1S/C9H9ClO2/c1-7-2-4-8(5-3-7)12-6-9(10)11/h2-5H,6H2,1H3
InChIKey
VUVSVAJNUZCUFV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
47.53
TPSA
26.3

LogP / Solubility

WLOGP
2.14
MLOGP
1.88
XLogP3
2.8
Consensus LogP
2.27
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
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)
-2.33

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)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501

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