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CAS 35037-73-1 4-(Trifluoromethoxy)phenyl Isocyanate molecular structure lightbox
CAS RN: 35037-73-1

4-(Trifluoromethoxy)phenyl Isocyanate

  • Product code: SSC-141736
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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: 5g, 10g, 25g, 100g
  • Available purity: ≥98%
  • 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 35037-73-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥98% 0 Out of Stock Hong Kong Inquiry
10g ≥98% 0 Out of Stock Shenzhen Inquiry
25g ≥98% 0 Out of Stock Shenzhen Inquiry
100g ≥98% 0 Out of Stock Beijing Inquiry

35037-73-1 / 1-isocyanato-4-(trifluoromethoxy)benzene

Standard CAS: 35037-73-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
35037-73-1
Multi CAS
Yes
Molecular Formula
C8F3H4NO2
Molecular Weight
203.120000
Exact Mass
203.019413
InChI
InChI=1S/C8H4F3NO2/c9-8(10,11)14-7-3-1-6(2-4-7)12-5-13/h1-4H
InChIKey
LGPKFIGMLPDYEA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
40.91
TPSA
38.66

LogP / Solubility

WLOGP
2.55
MLOGP
2.25
XLogP3
3.9
Consensus LogP
2.9
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
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)
-2.15

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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