![CAS 62240-27-1 Bis(2,2,2-trifluoroethyl) Phthalate [Standard for Phthalate GLC Determination] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/p0785-jpgcontextbwfzdgvyfhjvb3r8mzy5ndr8aw1hz2uvanblz3xomdqvagywlzg5mze5nti2odkxodivuda3oduuanbnfgrlmmuzmdq5mjyzmtbmodu0nwqxnzeyzjm2zdq1y2nin2rlntlmnjiyngrlnzmzyzqwodqwmzkzztg4m2zjytc.jpeg)
CAS RN: 62240-27-1
Bis(2,2,2-trifluoroethyl) Phthalate [Standard for Phthalate GLC Determination]
Product Availability
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3 package records1 with current stock2 grade groups
- Product code: ICTP0785
- Purity/Analytical Methods: >98.0%(T)
62240-27-1 / bis(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate
Basic Information
CAS
62240-27-1
Multi CAS
Yes
Molecular Formula
C12F6H8O4
Molecular Weight
330.180000
Exact Mass
330.032678
InChI
InChI=1S/C12H8F6O4/c13-11(14,15)5-21-9(19)7-3-1-2-4-8(7)10(20)22-6-12(16,17)18/h1-4H,5-6H2
InChIKey
PSRBRNHUQJKQHV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
59.12
TPSA
52.6
LogP / Solubility
WLOGP
3.12
MLOGP
2.77
XLogP3
4
Consensus LogP
3.3
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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