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CAS 1114809-20-9 2-METHOXY-4-FLUOROBENZOTRIFLUORIDE molecular structure lightbox
CAS RN: 1114809-20-9

2-METHOXY-4-FLUOROBENZOTRIFLUORIDE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250303 1g / 5g / 10g Out of stock 1 business days Inquiry
  • Product code: SSC-012184
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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: ＞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 1114809-20-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1114809-20-9 / 4-fluoro-2-methoxy-1-(trifluoromethyl)benzene

2-Methoxy-4-fluorobenzotrifluoride | 4-fluoro-2-methoxy-1-(trifluoromethyl)benzene | MFCD11617259

Standard CAS: 1114809-20-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1114809-20-9
Multi CAS
No
Molecular Formula
C8H6F4O
Molecular Weight
194.130000
Exact Mass
194.035477
SMILES
COC1=C(C=CC(=C1)F)C(F)(F)F
InChI
InChI=1S/C8H6F4O/c1-13-7-4-5(9)2-3-6(7)8(10,11)12/h2-4H,1H3
InChIKey
ICCAGYSUZGNWOF-UHFFFAOYSA-N
Synonyms
2-Methoxy-4-fluorobenzotrifluoride 4-fluoro-2-methoxy-1-(trifluoromethyl)benzene MFCD11617259 5-Fluoro-2-(trifluoromethyl)anisole Benzene, 4-fluoro-2-methoxy-1-(trifluoromethyl)-

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
37.95
TPSA
9.23

LogP / Solubility

WLOGP
2.85
MLOGP
2.51
XLogP3
2.9
Consensus LogP
2.75
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.21
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)
-1.88

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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