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CAS 167758-88-5 ethyl 4-fluoro-2-methylbenzoate molecular structure lightbox
CAS RN: 167758-88-5

ethyl 4-fluoro-2-methylbenzoate

  • Product code: SSC-073162
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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: 100g
  • 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 167758-88-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥95% 0 Out of Stock Shanghai Inquiry

167758-88-5 / ethyl 4-fluoro-2-methylbenzoate

Standard CAS: 167758-88-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
167758-88-5
Multi CAS
No
Molecular Formula
C10H11FO2
Molecular Weight
182.190000
Exact Mass
182.074308
SMILES
CCOC(=O)C1=C(C=C(C=C1)F)C
InChI
InChI=1S/C10H11FO2/c1-3-13-10(12)9-5-4-8(11)6-7(9)2/h4-6H,3H2,1-2H3
InChIKey
RLCFHMSCTWXLTQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
47.09
TPSA
26.3

LogP / Solubility

WLOGP
2.31
MLOGP
2.03
XLogP3
2.6
Consensus LogP
2.31
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
Class (SILICOS-IT)
Poorly 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)
-2.19

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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