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CAS 200214-60-4 BENZENEACETIC ACID, 3,5-DICHLORO-, ETHYL ESTER molecular structure lightbox
CAS RN: 200214-60-4

BENZENEACETIC ACID, 3,5-DICHLORO-, ETHYL ESTER

  • Product code: SSC-094245
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 200214-60-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

200214-60-4 / ethyl 2-(3,5-dichlorophenyl)acetate

Standard CAS: 200214-60-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
200214-60-4
Multi CAS
No
Molecular Formula
C10H10Cl2O2
Molecular Weight
233.090000
Exact Mass
232.005785
SMILES
CCOC(=O)CC1=CC(=CC(=C1)Cl)Cl
InChI
InChI=1S/C10H10Cl2O2/c1-2-14-10(13)5-7-3-8(11)6-9(12)4-7/h3-4,6H,2,5H2,1H3
InChIKey
WMXMFJJIJKZOGZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
56.8
TPSA
26.3

LogP / Solubility

WLOGP
3.1
MLOGP
2.73
XLogP3
3.3
Consensus LogP
3.04
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.11
Class (SILICOS-IT)
Slightly 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)
-1.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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