[email protected]
CAS 1548-84-1 Pentafluorophenyl Benzoate molecular structure lightbox
CAS RN: 1548-84-1

Pentafluorophenyl Benzoate

  • Product code: SSC-064143
GET A QUOTE
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: ≥98%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 1548-84-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Hong Kong Inquiry

1548-84-1 / (2,3,4,5,6-pentafluorophenyl) benzoate

Standard CAS: 1548-84-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1548-84-1
Multi CAS
No
Molecular Formula
C13H5F5O2
Molecular Weight
288.170000
Exact Mass
288.020970
SMILES
C1=CC=C(C=C1)C(=O)OC2=C(C(=C(C(=C2F)F)F)F)F
InChI
InChI=1S/C13H5F5O2/c14-7-8(15)10(17)12(11(18)9(7)16)20-13(19)6-4-2-1-3-5-6/h1-5H
InChIKey
WZPWTXZSQHIABL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
57.63
TPSA
26.3

LogP / Solubility

WLOGP
3.6
MLOGP
3.18
XLogP3
3.8
Consensus LogP
3.53
Log S (ESOL)
-4.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.76
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.92

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H400 (97.5%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P273, P391, and P501

Customers Also Viewed

Get In Touch

Contact Us