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CAS 129604-26-8 3-Chloro-4-(trifluoromethoxy)benzonitrile molecular structure lightbox
CAS RN: 129604-26-8

3-Chloro-4-(trifluoromethoxy)benzonitrile

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260206 5g / 25g / 100g Out of stock 8-10 business days Inquiry
  • Product code: SSC-036531
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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, 25g, 5g, 10g
  • Available purity: >97%
  • Inventory rows with stock: 3
  • 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 129604-26-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 5 In Stock Hong Kong Inquiry
25g >97% 3 In Stock Shanghai Inquiry
5g >97% 1 In Stock Beijing Inquiry
10g >97% 0 Out of Stock Hong Kong Inquiry

129604-26-8 / 3-chloro-4-(trifluoromethoxy)benzonitrile

Standard CAS: 129604-26-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
129604-26-8
Multi CAS
No
Molecular Formula
C8H3ClF3NO
Molecular Weight
221.560000
Exact Mass
220.985526
SMILES
C1=CC(=C(C=C1C#N)Cl)OC(F)(F)F
InChI
InChI=1S/C8H3ClF3NO/c9-6-3-5(4-13)1-2-7(6)14-8(10,11)12/h1-3H
InChIKey
ITKCOGUNHYXLND-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
42.85
TPSA
33.02

LogP / Solubility

WLOGP
3.11
MLOGP
2.74
XLogP3
3.6
Consensus LogP
3.15
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
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)
-1.86

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P405, and P501

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