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CAS 216393-55-4 METHYL 3,5-DIFLUOROBENZOATE molecular structure lightbox
CAS RN: 216393-55-4

METHYL 3,5-DIFLUOROBENZOATE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250109 5g / 10g / 25g / 100g / 500g Out of stock 8-10 business days Inquiry
  • Product code: SSC-103678
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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: 25g
  • 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 216393-55-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Shanghai Inquiry

216393-55-4 / methyl 3,5-difluorobenzoate

Standard CAS: 216393-55-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
216393-55-4
Multi CAS
No
Molecular Formula
C8H6F2O2
Molecular Weight
172.130000
Exact Mass
172.033586
SMILES
COC(=O)C1=CC(=CC(=C1)F)F
InChI
InChI=1S/C8H6F2O2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,1H3
InChIKey
JBEJPGWPXIIQBB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
37.7
TPSA
26.3

LogP / Solubility

WLOGP
1.75
MLOGP
1.54
XLogP3
2.4
Consensus LogP
1.9
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
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)
-2.53

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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