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CAS 36629-42-2 Methyl Pentafluorobenzoate molecular structure lightbox
CAS RN: 36629-42-2

Methyl Pentafluorobenzoate

  • Product code: SSC-143832
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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: 5g, 10g, 25g, 100g
  • Available purity: ≥98%
  • Inventory rows with stock: 1
  • 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 36629-42-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥98% 5 In Stock Hong Kong Inquiry
10g ≥98% 0 Out of Stock Shenzhen Inquiry
25g ≥98% 0 Out of Stock Shenzhen Inquiry
100g ≥98% 0 Out of Stock Beijing Inquiry

36629-42-2 / methyl 2,3,4,5,6-pentafluorobenzoate

Standard CAS: 36629-42-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
36629-42-2
Multi CAS
No
Molecular Formula
C8F5H3O2
Molecular Weight
226.100000
Exact Mass
226.005320
InChI
InChI=1S/C8H3F5O2/c1-15-8(14)2-3(9)5(11)7(13)6(12)4(2)10/h1H3
InChIKey
UXJRQNXHCZKHRJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
37.57
TPSA
26.3

LogP / Solubility

WLOGP
2.17
MLOGP
1.91
XLogP3
2.3
Consensus LogP
2.13
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
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)
-2.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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