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CAS 137935-40-1 Benzene, 1-isothiocyanato-2-nitro-4-(trifluoromethyl)- (9CI) molecular structure lightbox
CAS RN: 137935-40-1

Benzene, 1-isothiocyanato-2-nitro-4-(trifluoromethyl)- (9CI)

  • Product code: SSC-047811
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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 137935-40-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

137935-40-1 / 1-isothiocyanato-2-nitro-4-(trifluoromethyl)benzene

Standard CAS: 137935-40-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
137935-40-1
Multi CAS
No
Molecular Formula
C8H3F3N2O2S
Molecular Weight
248.180000
Exact Mass
247.986733
SMILES
C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])N=C=S
InChI
InChI=1S/C8H3F3N2O2S/c9-8(10,11)5-1-2-6(12-4-16)7(3-5)13(14)15/h1-3H
InChIKey
PHBSFRFRTKISOH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
52.78
TPSA
55.5

LogP / Solubility

WLOGP
3.35
MLOGP
2.95
XLogP3
3.5
Consensus LogP
3.27
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.29
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)
-1.86

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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