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CAS 261763-01-3 3-CHLORO-2-FLUORO-5-(TRIFLUOROMETHYL)ANISOLE molecular structure lightbox
CAS RN: 261763-01-3

3-CHLORO-2-FLUORO-5-(TRIFLUOROMETHYL)ANISOLE

  • Product code: SSC-123216
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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 261763-01-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

261763-01-3 / 1-chloro-2-fluoro-3-methoxy-5-(trifluoromethyl)benzene

Standard CAS: 261763-01-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
261763-01-3
Multi CAS
No
Molecular Formula
C8H5ClF4O
Molecular Weight
228.570000
Exact Mass
227.996505
SMILES
COC1=C(C(=CC(=C1)C(F)(F)F)Cl)F
InChI
InChI=1S/C8H5ClF4O/c1-14-6-3-4(8(11,12)13)2-5(9)7(6)10/h2-3H,1H3
InChIKey
HROFCMRAPMYLRR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
42.96
TPSA
9.23

LogP / Solubility

WLOGP
3.51
MLOGP
3.09
XLogP3
3.5
Consensus LogP
3.37
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.18
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)
-1.62

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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