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CAS 97914-54-0 Methyl 4-(difluoromethoxy)benzoate molecular structure lightbox
CAS RN: 97914-54-0

Methyl 4-(difluoromethoxy)benzoate

  • Product code: SSC-212400
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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 97914-54-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

97914-54-0 / methyl 4-(difluoromethoxy)benzoate

Standard CAS: 97914-54-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
97914-54-0
Multi CAS
No
Molecular Formula
C9F2H8O3
Molecular Weight
202.150000
Exact Mass
202.044150
InChI
InChI=1S/C9H8F2O3/c1-13-8(12)6-2-4-7(5-3-6)14-9(10)11/h2-5,9H,1H3
InChIKey
VAAWCCULYWEXPM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
44.41
TPSA
35.53

LogP / Solubility

WLOGP
2.07
MLOGP
1.83
XLogP3
3.2
Consensus LogP
2.37
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
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)
-2.48

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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