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CAS 1171-47-7 2,2-Bis(4-carboxyphenyl)hexafluoropropane molecular structure lightbox
CAS RN: 1171-47-7

2,2-Bis(4-carboxyphenyl)hexafluoropropane

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  • Product code: ICTB1401
  • Purity/Analytical Methods: >98.0%(GC)(T)
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1171-47-7 / 4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid

2,2-Bis(4-carboxyphenyl)hexafluoropropane | Benzoic acid, 4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis- | 2,2-Bis[4-carboxyphenyl]hexafluoropropane

Standard CAS: 1171-47-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1171-47-7
Multi CAS
No
Molecular Formula
C17H10F6O4
Molecular Weight
392.250000
Exact Mass
392.048328
SMILES
C1=CC(=CC=C1C(=O)O)C(C2=CC=C(C=C2)C(=O)O)(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C17H10F6O4/c18-16(19,20)15(17(21,22)23,11-5-1-9(2-6-11)13(24)25)12-7-3-10(4-8-12)14(26)27/h1-8H,(H,24,25)(H,26,27)
InChIKey
PHQYMDAUTAXXFZ-UHFFFAOYSA-N
Synonyms
2,2-Bis(4-carboxyphenyl)hexafluoropropane Benzoic acid, 4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis- 2,2-Bis[4-carboxyphenyl]hexafluoropropane Benzoic acid, 4,4'-(2,2,2-trifluoro-1-(trifluoromethyl)ethylidene)bis- RefChem:440834

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
79.69
TPSA
74.6

LogP / Solubility

WLOGP
4.49
MLOGP
3.98
XLogP3
4.9
Consensus LogP
4.46
Log S (ESOL)
-5.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.42
Class (SILICOS-IT)
Insoluble

ADME

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

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
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 (97.8%): 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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