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CAS 276861-63-3 3-Methoxy-4-(trifluoromethyl)benzoic acid molecular structure lightbox
CAS RN: 276861-63-3

3-Methoxy-4-(trifluoromethyl)benzoic acid

  • Product code: SSC-127899
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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
  • 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 276861-63-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Shanghai Inquiry

276861-63-3 / 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoic acid

Standard CAS: 276861-63-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
276861-63-3
Multi CAS
Yes
Molecular Formula
C9H7F3O3
Molecular Weight
220.140000
Exact Mass
220.034729
InChI
InChI=1S/C9H7F3O3/c10-9(11,12)8(15,7(13)14)6-4-2-1-3-5-6/h1-5,15H,(H,13,14)
InChIKey
XXYXYHGJDXFJPH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
44.03
TPSA
57.53

LogP / Solubility

WLOGP
1.52
MLOGP
1.34
XLogP3
1.8
Consensus LogP
1.55
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
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)
-2.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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