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CAS 773873-89-5 Methyl 3-fluoro-4-trifluoroMethylbenzoate molecular structure lightbox
CAS RN: 773873-89-5

Methyl 3-fluoro-4-trifluoroMethylbenzoate

  • Product code: SSC-186932
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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 773873-89-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

773873-89-5 / methyl 3-fluoro-4-(trifluoromethyl)benzoate

Standard CAS: 773873-89-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
773873-89-5
Multi CAS
No
Molecular Formula
C9F4H6O2
Molecular Weight
222.140000
Exact Mass
222.030392
InChI
InChI=1S/C9H6F4O2/c1-15-8(14)5-2-3-6(7(10)4-5)9(11,12)13/h2-4H,1H3
InChIKey
NLARJSCTWHCNMQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
42.74
TPSA
26.3

LogP / Solubility

WLOGP
2.63
MLOGP
2.32
XLogP3
2.8
Consensus LogP
2.58
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
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)
-2.21

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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