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CAS 16588-74-2 3,5-Bis(trifluoromethyl)phenyl Isocyanate molecular structure lightbox
CAS RN: 16588-74-2

3,5-Bis(trifluoromethyl)phenyl Isocyanate

Product Availability

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4 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260603 100g Out of stock Inquiry
Batchno.20260205 1g Out of stock Inquiry
Batchno.20260206 25g Out of stock Inquiry
Batchno.20250330 5g Out of stock Inquiry
  • Product code: SSC-072446
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 0.25g, 10g, 25g, 100g
  • Available purity: ≥98%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 16588-74-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 5 In Stock Beijing Inquiry
5g ≥98% 3 In Stock Shanghai Inquiry
0.25g ≥98% 2 In Stock Hong Kong Inquiry
10g ≥98% 1 In Stock Beijing Inquiry
25g ≥98% 0 Out of Stock Beijing Inquiry
100g ≥98% 0 Out of Stock Shanghai Inquiry

16588-74-2 / 1-isocyanato-3,5-bis(trifluoromethyl)benzene

Standard CAS: 16588-74-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
16588-74-2
Multi CAS
No
Molecular Formula
C9H3F6NO
Molecular Weight
255.120000
Exact Mass
255.011883
SMILES
C1=C(C=C(C=C1C(F)(F)F)N=C=O)C(F)(F)F
InChI
InChI=1S/C9H3F6NO/c10-8(11,12)5-1-6(9(13,14)15)3-7(2-5)16-4-17/h1-3H
InChIKey
NRSSOFNMWSJECS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
44.23
TPSA
29.43

LogP / Solubility

WLOGP
3.69
MLOGP
3.26
XLogP3
5.1
Consensus LogP
4.02
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.5
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.66

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)
Acute Toxic Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H302 (95.7%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (87.2%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H331 (12.8%): Toxic if inhaled [Danger 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, P316, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501

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