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CAS 1706458-45-8 3,4-Dichloro-5-(trifluoromethoxy)benzoic acid molecular structure lightbox
CAS RN: 1706458-45-8

3,4-Dichloro-5-(trifluoromethoxy)benzoic acid

  • Product code: SSC-075123
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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 1706458-45-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

1706458-45-8 / 3,4-dichloro-5-(trifluoromethoxy)benzoic acid

Standard CAS: 1706458-45-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1706458-45-8
Multi CAS
No
Molecular Formula
C8H3Cl2F3O3
Molecular Weight
275.010000
Exact Mass
273.941134
SMILES
C1=C(C=C(C(=C1OC(F)(F)F)Cl)Cl)C(=O)O
InChI
InChI=1S/C8H3Cl2F3O3/c9-4-1-3(7(14)15)2-5(6(4)10)16-8(11,12)13/h1-2H,(H,14,15)
InChIKey
IRWAVKNUXZPMLN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.1
TPSA
46.53

LogP / Solubility

WLOGP
3.59
MLOGP
3.17
XLogP3
3.9
Consensus LogP
3.55
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.67
Class (SILICOS-IT)
Slightly 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)
-1.85

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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