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CAS 13057-08-4 HEPTAFLUOROISOPROPYL ACRYLATE molecular structure lightbox
CAS RN: 13057-08-4

HEPTAFLUOROISOPROPYL ACRYLATE

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251001 1g Out of stock Inquiry
Batchno.20260215 25g In stock Inquiry
Batchno.20251221 5g In stock Inquiry
  • Product code: starshine_CAS13057-08-4
  • Purity/Analytical Methods: >99.0%
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13057-08-4 / 1,1,1,2,3,3,3-heptafluoropropan-2-yl prop-2-enoate

Standard CAS: 13057-08-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13057-08-4
Multi CAS
No
Molecular Formula
C6H3F7O2
Molecular Weight
240.080000
Exact Mass
240.002126
SMILES
C=CC(=O)OC(C(F)(F)F)(C(F)(F)F)F
InChI
InChI=1S/C6H3F7O2/c1-2-3(14)15-4(7,5(8,9)10)6(11,12)13/h2H,1H2
InChIKey
JTCVKNUSIGHJRG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
32.24
TPSA
26.3

LogP / Solubility

WLOGP
2.51
MLOGP
2.21
XLogP3
3.3
Consensus LogP
2.67
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
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)
-2.41

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
1.5

Safety & Transport

Pictogram(s)
Flammable Irritant
Signal
Warning
GHS Hazard Statements
H226 (50%): Flammable liquid and vapor [Warning Flammable liquids] H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

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