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CAS 1813-33-8 2-Chloro-4-(trifluoromethyl)benzonitrile molecular structure lightbox
CAS RN: 1813-33-8

2-Chloro-4-(trifluoromethyl)benzonitrile

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250223 1g In stock Shandong Inquiry
Batchno.20250131 25g In stock Shanghai Inquiry
Batchno.20250112 5g In stock Shanghai, Shandong Inquiry
  • Product code: SSC-082440
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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, 100g
  • Available purity: ＞97%
  • 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 1813-33-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Shenzhen Inquiry
100g ＞97% 0 Out of Stock Hong Kong Inquiry

1813-33-8 / 2-chloro-4-(trifluoromethyl)benzonitrile

Standard CAS: 1813-33-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1813-33-8
Multi CAS
No
Molecular Formula
C8H3ClF3N
Molecular Weight
205.560000
Exact Mass
204.990611
SMILES
C1=CC(=C(C=C1C(F)(F)F)Cl)C#N
InChI
InChI=1S/C8H3ClF3N/c9-7-3-6(8(10,11)12)2-1-5(7)4-13/h1-3H
InChIKey
GEHMLBFNZKJDQM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
1
Molar refractivity
41.17
TPSA
23.79

LogP / Solubility

WLOGP
3.23
MLOGP
2.84
XLogP3
3.2
Consensus LogP
3.09
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
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)
-1.68

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 Irritant
Signal
Danger
GHS Hazard Statements
H301+H311+H331 (14.3%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H301 (42.9%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (57.1%): Harmful if swallowed [Warning Acute toxicity, oral] H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal] H315 (71.4%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement Codes
P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

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