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CAS 206360-56-7 2,2-DIFLUORO-2-(4-NITROPHENYL)ACETIC ACID molecular structure lightbox
CAS RN: 206360-56-7

2,2-DIFLUORO-2-(4-NITROPHENYL)ACETIC ACID

  • Product code: SSC-097261
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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: 0.1g, 0.25g, 1g, 5g
  • 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 206360-56-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

206360-56-7 / 2,2-difluoro-2-(4-nitrophenyl)acetic acid

Standard CAS: 206360-56-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
206360-56-7
Multi CAS
No
Molecular Formula
C8H5F2NO4
Molecular Weight
217.130000
Exact Mass
217.018664
SMILES
C1=CC(=CC=C1C(C(=O)O)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C8H5F2NO4/c9-8(10,7(12)13)5-1-3-6(4-2-5)11(14)15/h1-4H,(H,12,13)
InChIKey
RZESONLWCQFNHX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.63
TPSA
80.44

LogP / Solubility

WLOGP
1.77
MLOGP
1.56
XLogP3
1.9
Consensus LogP
1.74
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.79

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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