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CAS 451-02-5 Ethyl 3-Fluorobenzoate molecular structure lightbox
CAS RN: 451-02-5

Ethyl 3-Fluorobenzoate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251107 5g / 25g / 100g / 500g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-152929
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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: 5g, 10g, 25g, 100g
  • 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 451-02-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry
10g ＞97% 0 Out of Stock Shanghai Inquiry
25g ＞97% 0 Out of Stock Shanghai Inquiry
100g ＞97% 0 Out of Stock Shenzhen Inquiry

451-02-5 / ethyl 3-fluorobenzoate

Standard CAS: 451-02-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
451-02-5
Multi CAS
Yes
Molecular Formula
C9FH9O2
Molecular Weight
168.160000
Exact Mass
168.058658
InChI
InChI=1S/C9H9FO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3
InChIKey
SMMIKBXLEWTSJD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
42.36
TPSA
26.3

LogP / Solubility

WLOGP
2
MLOGP
1.76
XLogP3
2.6
Consensus LogP
2.12
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
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)
-2.32

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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