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CAS 268734-34-5 Methyl 4-cyano-3-fluorobenzoate molecular structure lightbox
CAS RN: 268734-34-5

Methyl 4-cyano-3-fluorobenzoate

  • Product code: SSC-125242
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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: 25g
  • 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 268734-34-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Shanghai Inquiry

268734-34-5 / methyl 4-cyano-3-fluorobenzoate

Standard CAS: 268734-34-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
268734-34-5
Multi CAS
No
Molecular Formula
C9H6FNO2
Molecular Weight
179.150000
Exact Mass
179.038257
SMILES
COC(=O)C1=CC(=C(C=C1)C#N)F
InChI
InChI=1S/C9H6FNO2/c1-13-9(12)6-2-3-7(5-11)8(10)4-6/h2-4H,1H3
InChIKey
AHJLHWRWDRCIKO-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
42.45
TPSA
50.09

LogP / Solubility

WLOGP
1.48
MLOGP
1.3
XLogP3
1.6
Consensus LogP
1.46
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.1
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.18
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)
-2.76

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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