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CAS 101066-57-3 4-Nitro-3-(trifluoromethyl)benzaldehyde molecular structure lightbox
CAS RN: 101066-57-3

4-Nitro-3-(trifluoromethyl)benzaldehyde

  • Product code: SSC-001913
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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 101066-57-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

101066-57-3 / 4-nitro-3-(trifluoromethyl)benzaldehyde

4-Nitro-3-(trifluoromethyl)benzaldehyde | 4-nitro-3-trifluoromethylbenzaldehyde | Benzaldehyde, 4-nitro-3-(trifluoromethyl)-

Standard CAS: 101066-57-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
101066-57-3
Multi CAS
No
Molecular Formula
C8H4F3NO3
Molecular Weight
219.120000
Exact Mass
219.014327
SMILES
C1=CC(=C(C=C1C=O)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C8H4F3NO3/c9-8(10,11)6-3-5(4-13)1-2-7(6)12(14)15/h1-4H
InChIKey
QLLHNXOKFCMSQR-UHFFFAOYSA-N
Synonyms
4-Nitro-3-(trifluoromethyl)benzaldehyde 4-nitro-3-trifluoromethylbenzaldehyde Benzaldehyde, 4-nitro-3-(trifluoromethyl)- MFCD13185770 3-trifluoromethyl-4-nitrobenzaldehyde

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
43.49
TPSA
60.21

LogP / Solubility

WLOGP
2.43
MLOGP
2.14
XLogP3
2.6
Consensus LogP
2.39
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
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)
-2.33

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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