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CAS 1092460-79-1 3-CHLORO-4-(TRIFLUOROMETHYL)BENZONITRILE molecular structure lightbox
CAS RN: 1092460-79-1

3-CHLORO-4-(TRIFLUOROMETHYL)BENZONITRILE

  • Product code: SSC-010452
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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: 5g
  • 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 1092460-79-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

1092460-79-1 / 3-chloro-4-(trifluoromethyl)benzonitrile

3-CHLORO-4-(TRIFLUOROMETHYL)BENZONITRILE | DTXSID20604887 | RefChem:278283

Standard CAS: 1092460-79-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1092460-79-1
Multi CAS
No
Molecular Formula
C8H3ClF3N
Molecular Weight
205.560000
Exact Mass
204.990611
SMILES
C1=CC(=C(C=C1C#N)Cl)C(F)(F)F
InChI
InChI=1S/C8H3ClF3N/c9-7-3-5(4-13)1-2-6(7)8(10,11)12/h1-3H
InChIKey
IWZFPSVQIDJRAD-UHFFFAOYSA-N
Synonyms
3-CHLORO-4-(TRIFLUOROMETHYL)BENZONITRILE DTXSID20604887 RefChem:278283 DTXCID80555644 MFCD04972703

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 (100%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): 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
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P361+P364, P362+P364, P403+P233, P405, and P501

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