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CAS 1998-61-4 4-BROMOTETRAFLUOROPHENOL molecular structure lightbox
CAS RN: 1998-61-4

4-BROMOTETRAFLUOROPHENOL

  • Product code: SSC-094040
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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: 5g
  • 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 1998-61-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1998-61-4 / 4-bromo-2,3,5,6-tetrafluorophenol

Standard CAS: 1998-61-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1998-61-4
Multi CAS
No
Molecular Formula
C6HBrF4O
Molecular Weight
244.970000
Exact Mass
243.914690
SMILES
C1(=C(C(=C(C(=C1F)F)Br)F)F)O
InChI
InChI=1S/C6HBrF4O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
InChIKey
ZBYSEVWUBQSGKC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
35.64
TPSA
20.23

LogP / Solubility

WLOGP
2.71
MLOGP
2.39
XLogP3
3.8
Consensus LogP
2.97
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
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)
-2.29

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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