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CAS 2402-72-4 2-(4-bromophenyl)-1,1,1,3,3,3-hexafluoro-2-propanol molecular structure lightbox
CAS RN: 2402-72-4

2-(4-bromophenyl)-1,1,1,3,3,3-hexafluoro-2-propanol

  • Product code: SSC-117049
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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: 0.1g
  • 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 2402-72-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry

2402-72-4 / 2-(4-bromophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

Standard CAS: 2402-72-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2402-72-4
Multi CAS
No
Molecular Formula
C9H5BrF6O
Molecular Weight
323.030000
Exact Mass
321.942800
SMILES
C1=CC(=CC=C1C(C(F)(F)F)(C(F)(F)F)O)Br
InChI
InChI=1S/C9H5BrF6O/c10-6-3-1-5(2-4-6)7(17,8(11,12)13)9(14,15)16/h1-4,17H
InChIKey
PRQQUQLCNCIJTF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.15
TPSA
20.23

LogP / Solubility

WLOGP
3.76
MLOGP
3.32
XLogP3
4.1
Consensus LogP
3.73
Log S (ESOL)
-4.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.02

Drug-likeness / Medicinal Chemistry

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

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