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CAS 1792939-17-3 3-ethynyl-2,4-difluoroaniline molecular structure lightbox
CAS RN: 1792939-17-3

3-ethynyl-2,4-difluoroaniline

  • Product code: SSC-079872
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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: 0.1g, 0.25g, 1g
  • 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 1792939-17-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 2 In Stock Shenzhen Inquiry
0.25g ≥97% 2 In Stock Shenzhen Inquiry
1g ≥97% 2 In Stock Shanghai Inquiry

1792939-17-3 / 3-ethynyl-2,4-difluoroaniline

Standard CAS: 1792939-17-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1792939-17-3
Multi CAS
No
Molecular Formula
C8H5F2N
Molecular Weight
153.130000
Exact Mass
153.039005
SMILES
C#CC1=C(C=CC(=C1F)N)F
InChI
InChI=1S/C8H5F2N/c1-2-5-6(9)3-4-7(11)8(5)10/h1,3-4H,11H2
InChIKey
QCCGEUXXCJVBLL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
38.71
TPSA
26.02

LogP / Solubility

WLOGP
1.53
MLOGP
1.34
XLogP3
1.7
Consensus LogP
1.52
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.92
Class (SILICOS-IT)
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)
-2.57

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)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): 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] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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