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CAS 214759-66-7 METHYL 3-CHLORO-4-CYANOBENZOATE molecular structure lightbox
CAS RN: 214759-66-7

METHYL 3-CHLORO-4-CYANOBENZOATE

  • Product code: SSC-102957
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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: ＞97%
  • 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 214759-66-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

214759-66-7 / methyl 3-chloro-4-cyanobenzoate

Standard CAS: 214759-66-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
214759-66-7
Multi CAS
No
Molecular Formula
C9H6ClNO2
Molecular Weight
195.600000
Exact Mass
195.008706
SMILES
COC(=O)C1=CC(=C(C=C1)C#N)Cl
InChI
InChI=1S/C9H6ClNO2/c1-13-9(12)6-2-3-7(5-11)8(10)4-6/h2-4H,1H3
InChIKey
KDNFJYKKFLHZKZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
47.51
TPSA
50.09

LogP / Solubility

WLOGP
2
MLOGP
1.76
XLogP3
2.1
Consensus LogP
1.95
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
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)
-2.49

Drug-likeness / Medicinal Chemistry

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

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