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CAS 1992-15-0 1,4-Bis(hexafluoro-α-hydroxyisopropyl)benzene Hydrate molecular structure lightbox
CAS RN: 1992-15-0

1,4-Bis(hexafluoro-α-hydroxyisopropyl)benzene Hydrate

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251030 10g In stock Shanghai Inquiry
Batchno.20260228 1g In stock Shanghai Inquiry
Batchno.20250822 5g In stock Shanghai Inquiry
  • Product code: ICTB1419
  • Purity/Analytical Methods: >98.0%(GC)
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1992-15-0 / 1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol

Standard CAS: 1992-15-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1992-15-0
Multi CAS
No
Molecular Formula
C12H6F12O2
Molecular Weight
410.150000
Exact Mass
410.017617
SMILES
C1=CC(=CC=C1C(C(F)(F)F)(C(F)(F)F)O)C(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C12H6F12O2/c13-9(14,15)7(25,10(16,17)18)5-1-2-6(4-3-5)8(26,11(19,20)21)12(22,23)24/h1-4,25-26H
InChIKey
YTJDSANDEZLYOU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
58.46
TPSA
40.46

LogP / Solubility

WLOGP
4.31
MLOGP
3.82
XLogP3
4.3
Consensus LogP
4.14
Log S (ESOL)
-5.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.14
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-2.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
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 (87.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H411 (37.5%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501

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