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CAS 1483-54-1 2-Amino-4-(trifluoromethyl)benzonitrile molecular structure lightbox
CAS RN: 1483-54-1

2-Amino-4-(trifluoromethyl)benzonitrile

  • Product code: SSC-058658
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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: 1g, 5g, 10g, 25g
  • Available purity: >98%
  • 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 1483-54-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >98% 0 Out of Stock Beijing Inquiry
5g >98% 0 Out of Stock Shenzhen Inquiry
10g >98% 0 Out of Stock Shenzhen Inquiry
25g >98% 0 Out of Stock Beijing Inquiry

1483-54-1 / 2-amino-4-(trifluoromethyl)benzonitrile

Standard CAS: 1483-54-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1483-54-1
Multi CAS
No
Molecular Formula
C8H5F3N2
Molecular Weight
186.130000
Exact Mass
186.040483
SMILES
C1=CC(=C(C=C1C(F)(F)F)N)C#N
InChI
InChI=1S/C8H5F3N2/c9-8(10,11)6-2-1-5(4-12)7(13)3-6/h1-3H,13H2
InChIKey
IAIRNHIXDCZUCV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
2
H-bond donors
1
Molar refractivity
40.57
TPSA
49.81

LogP / Solubility

WLOGP
2.16
MLOGP
1.9
XLogP3
2.7
Consensus LogP
2.25
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
Class (SILICOS-IT)
Moderately 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)
-2.32

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)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301+H311+H331 (50%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral] H311 (50%): Toxic in contact with skin [Danger Acute toxicity, dermal] H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P272, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P333+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

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