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CAS 1805111-00-5 methyl 3-cyano-6-chloro-2-fluorobenzoate molecular structure lightbox
CAS RN: 1805111-00-5

methyl 3-cyano-6-chloro-2-fluorobenzoate

  • Product code: SSC-081338
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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 1805111-00-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1805111-00-5 / methyl 6-chloro-3-cyano-2-fluorobenzoate

Standard CAS: 1805111-00-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1805111-00-5
Multi CAS
No
Molecular Formula
C9H5ClFNO2
Molecular Weight
213.590000
Exact Mass
212.999284
SMILES
COC(=O)C1=C(C=CC(=C1F)C#N)Cl
InChI
InChI=1S/C9H5ClFNO2/c1-14-9(13)7-6(10)3-2-5(4-12)8(7)11/h2-3H,1H3
InChIKey
BIWJCKKZLNADGY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
47.46
TPSA
50.09

LogP / Solubility

WLOGP
2.14
MLOGP
1.88
XLogP3
2.1
Consensus LogP
2.04
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
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)
-2.51

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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