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CAS 1017778-56-1 3,6-Dichloro-2-fluoroaniline molecular structure lightbox
CAS RN: 1017778-56-1

3,6-Dichloro-2-fluoroaniline

  • Product code: SSC-002775
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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
  • Available purity: ≥95%
  • 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 1017778-56-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1017778-56-1 / 3,6-dichloro-2-fluoroaniline

3,6-DICHLORO-2-FLUOROANILINE | MFCD09832331 | 3,6-Dichloro-2-fluorobenzenamine

Standard CAS: 1017778-56-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1017778-56-1
Multi CAS
No
Molecular Formula
C6H4Cl2FN
Molecular Weight
180.000000
Exact Mass
178.970483
SMILES
C1=CC(=C(C(=C1Cl)N)F)Cl
InChI
InChI=1S/C6H4Cl2FN/c7-3-1-2-4(8)6(10)5(3)9/h1-2H,10H2
InChIKey
QNMHNBIMWNQSAL-UHFFFAOYSA-N
Synonyms
3,6-DICHLORO-2-FLUOROANILINE MFCD09832331 3,6-Dichloro-2-fluorobenzenamine 3,6-dichloro-2-fluoro-aniline 3,6-Dichloro-2-fluoroaniline,

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
40.83
TPSA
26.02

LogP / Solubility

WLOGP
2.71
MLOGP
2.39
XLogP3
2.6
Consensus LogP
2.57
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.08
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)
-1.89

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

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