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CAS 2010-61-9 HEXAFLUORO-2-(P-TOLYL)ISOPROPANOL molecular structure lightbox
CAS RN: 2010-61-9

HEXAFLUORO-2-(P-TOLYL)ISOPROPANOL

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Batchno.20260429 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2010-61-9
  • Purity/Analytical Methods: >99.0%
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2010-61-9 / 1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-ol

Standard CAS: 2010-61-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
2010-61-9
Multi CAS
No
Molecular Formula
C10H8F6O
Molecular Weight
258.160000
Exact Mass
258.047934
SMILES
CC1=CC=C(C=C1)C(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C10H8F6O/c1-6-2-4-7(5-3-6)8(17,9(11,12)13)10(14,15)16/h2-5,17H,1H3
InChIKey
AOAVZPXKNQAALI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
47.19
TPSA
20.23

LogP / Solubility

WLOGP
3.31
MLOGP
2.92
XLogP3
3.8
Consensus LogP
3.34
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.2
Class (SILICOS-IT)
Slightly 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)
-1.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
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]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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