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CAS 1978-20-7 3,4-BIS(TRIFLUOROMETHYL)NITROBENZENE molecular structure lightbox
CAS RN: 1978-20-7

3,4-BIS(TRIFLUOROMETHYL)NITROBENZENE

  • Product code: SSC-093227
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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 1978-20-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1978-20-7 / 4-nitro-1,2-bis(trifluoromethyl)benzene

Standard CAS: 1978-20-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1978-20-7
Multi CAS
No
Molecular Formula
C8H3F6NO2
Molecular Weight
259.100000
Exact Mass
259.006797
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C8H3F6NO2/c9-7(10,11)5-2-1-4(15(16)17)3-6(5)8(12,13)14/h1-3H
InChIKey
QGNGVSKFAUEJDF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
43.1
TPSA
43.14

LogP / Solubility

WLOGP
3.63
MLOGP
3.2
XLogP3
3.5
Consensus LogP
3.44
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.48
Class (SILICOS-IT)
Slightly 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)
-1.72

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)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301+H311+H331 (50%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P321, P330, P337+P317, P361+P364, P403+P233, P405, and P501

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