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CAS 1548-13-6 4-(Trifluoromethyl)phenyl Isocyanate molecular structure lightbox
CAS RN: 1548-13-6

4-(Trifluoromethyl)phenyl Isocyanate

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Batchno.20260326 5g In stock Inquiry
  • Product code: ICTT2403
  • Purity/Analytical Methods: >98.0%(GC)
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1548-13-6 / 1-isocyanato-4-(trifluoromethyl)benzene

Standard CAS: 1548-13-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1548-13-6
Multi CAS
No
Molecular Formula
C8H4F3NO
Molecular Weight
187.120000
Exact Mass
187.024498
SMILES
C1=CC(=CC=C1C(F)(F)F)N=C=O
InChI
InChI=1S/C8H4F3NO/c9-8(10,11)6-1-3-7(4-2-6)12-5-13/h1-4H
InChIKey
QZTWVDCKDWZCLV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
39.23
TPSA
29.43

LogP / Solubility

WLOGP
2.67
MLOGP
2.35
XLogP3
3.6
Consensus LogP
2.87
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.21
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)
-1.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H302 (48.2%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (47%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (55.4%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (55.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (47%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501

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