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CAS 1056196-56-5 3′,4′,5′-trifluoro-2-nitrobiphenyl molecular structure lightbox
CAS RN: 1056196-56-5

3′,4′,5′-trifluoro-2-nitrobiphenyl

  • Product code: SSC-007337
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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 1056196-56-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1056196-56-5 / 1,2,3-trifluoro-5-(2-nitrophenyl)benzene

3',4',5'-Trifluoro-2-nitro-1,1'-biphenyl | 3',4',5'-trifluoro-2-nitrobiphenyl | DTXSID301276916

Standard CAS: 1056196-56-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1056196-56-5
Multi CAS
Yes
Molecular Formula
C12H6F3NO2
Molecular Weight
253.180000
Exact Mass
253.035063
SMILES
C1=CC=C(C(=C1)C2=CC(=C(C(=C2)F)F)F)[N+](=O)[O-]
InChI
InChI=1S/C12H6F3NO2/c13-9-5-7(6-10(14)12(9)15)8-3-1-2-4-11(8)16(17)18/h1-6H
InChIKey
LFADBBPCVQXYLW-UHFFFAOYSA-N
Synonyms
3',4',5'-Trifluoro-2-nitro-1,1'-biphenyl 3',4',5'-trifluoro-2-nitrobiphenyl DTXSID301276916 RefChem:484496 DTXCID701707440

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
58.41
TPSA
43.14

LogP / Solubility

WLOGP
3.68
MLOGP
3.24
XLogP3
3.7
Consensus LogP
3.54
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.6
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.65

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

Safety & Transport

Pictogram(s)
Environmental Hazard
GHS Hazard Statements
H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501

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