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CAS 79538-30-0 Methyl 2,6-difluoro-4-Methylbenzoate molecular structure lightbox
CAS RN: 79538-30-0

Methyl 2,6-difluoro-4-Methylbenzoate

  • Product code: SSC-188681
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 79538-30-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 5 In Stock Shanghai Inquiry
0.25g ≥95% 5 In Stock Beijing Inquiry
1g ≥95% 5 In Stock Beijing Inquiry
5g ≥95% 1 In Stock Shanghai Inquiry

79538-30-0 / methyl 2,6-difluoro-4-methylbenzoate

Standard CAS: 79538-30-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
79538-30-0
Multi CAS
No
Molecular Formula
C9F2H8O2
Molecular Weight
186.150000
Exact Mass
186.049236
InChI
InChI=1S/C9H8F2O2/c1-5-3-6(10)8(7(11)4-5)9(12)13-2/h3-4H,1-2H3
InChIKey
UEZGFCDNTINKED-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
42.43
TPSA
26.3

LogP / Solubility

WLOGP
2.06
MLOGP
1.81
XLogP3
2.3
Consensus LogP
2.06
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
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)
-2.39

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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