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CAS 104371-20-2 S(-)-1-(PENTAFLUOROPHENYL)ETHANOL molecular structure lightbox
CAS RN: 104371-20-2

S(-)-1-(PENTAFLUOROPHENYL)ETHANOL

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260110 50mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS104371-20-2
  • Purity/Analytical Methods: >99.0%
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104371-20-2 / (1S)-1-(2,3,4,5,6-pentafluorophenyl)ethanol

1-(Pentafluorophenyl)ethanol | EINECS 212-597-7 | 2,3,4,5,6-Pentafluoro-alpha-methylbenzyl alcohol

Standard CAS: 104371-20-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104371-20-2
Multi CAS
Yes
Molecular Formula
C8H5F5O
Molecular Weight
212.120000
Exact Mass
212.026056
SMILES
C[C@@H](C1=C(C(=C(C(=C1F)F)F)F)F)O
InChI
InChI=1S/C8H5F5O/c1-2(14)3-4(9)6(11)8(13)7(12)5(3)10/h2,14H,1H3/t2-/m0/s1
InChIKey
WYUNHWKTLDBPLE-REOHCLBHSA-N
Synonyms
1-(Pentafluorophenyl)ethanol EINECS 212-597-7 2,3,4,5,6-Pentafluoro-alpha-methylbenzyl alcohol NSC 97014 2,3,4,5,6-Pentafluoro-.alpha.-methylbenzyl alcohol

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
36.87
TPSA
20.23

LogP / Solubility

WLOGP
2.44
MLOGP
2.14
XLogP3
1.9
Consensus LogP
2.16
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.18
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
2

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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