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CAS 1073339-19-1 5-BroMo-2,3,4-trifluorophenol molecular structure lightbox
CAS RN: 1073339-19-1

5-BroMo-2,3,4-trifluorophenol

  • Product code: SSC-008884
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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 1073339-19-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1073339-19-1 / 5-bromo-2,3,4-trifluorophenol

5-BROMO-2,3,4-TRIFLUOROPHENOL | MFCD12405433 | SCHEMBL29671197

Standard CAS: 1073339-19-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1073339-19-1
Multi CAS
No
Molecular Formula
C6H2BrF3O
Molecular Weight
226.980000
Exact Mass
225.924110
SMILES
C1=C(C(=C(C(=C1Br)F)F)F)O
InChI
InChI=1S/C6H2BrF3O/c7-2-1-3(11)5(9)6(10)4(2)8/h1,11H
InChIKey
KSUNOCRIVMNERL-UHFFFAOYSA-N
Synonyms
5-BROMO-2,3,4-TRIFLUOROPHENOL MFCD12405433 SCHEMBL29671197 SCHEMBL29671237 5-bromo-2,3,4-trifluoro-phenol

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
35.68
TPSA
20.23

LogP / Solubility

WLOGP
2.57
MLOGP
2.27
XLogP3
2.6
Consensus LogP
2.48
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.27
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)
-2.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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