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CAS 182500-26-1 2-(Trifluoromethoxy)phenyl Isocyanate molecular structure lightbox
CAS RN: 182500-26-1

2-(Trifluoromethoxy)phenyl Isocyanate

  • Product code: SSC-084516
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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: 25g
  • 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 182500-26-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Shenzhen Inquiry

182500-26-1 / 1-isocyanato-2-(trifluoromethoxy)benzene

Standard CAS: 182500-26-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
182500-26-1
Multi CAS
No
Molecular Formula
C8H4F3NO2
Molecular Weight
203.120000
Exact Mass
203.019413
SMILES
C1=CC=C(C(=C1)N=C=O)OC(F)(F)F
InChI
InChI=1S/C8H4F3NO2/c9-8(10,11)14-7-4-2-1-3-6(7)12-5-13/h1-4H
InChIKey
CTMGYQHKKIEXKF-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

Safety & Transport

Pictogram(s)
Flammable Corrosive Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (97.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

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