CAS RN: 1514-82-5
2-Bromo-3,3,3-trifluoro-1-propene
Product Availability
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5 package records4 with current stock1 grade group
- Product code: ICTB1801
- Purity/Analytical Methods: >97.0%(GC)
1514-82-5 / 2-bromo-3,3,3-trifluoroprop-1-ene
Basic Information
CAS
1514-82-5
Multi CAS
No
Molecular Formula
C3H2BrF3
Molecular Weight
174.950000
Exact Mass
173.929200
SMILES
C=C(C(F)(F)F)Br
InChI
InChI=1S/C3H2BrF3/c1-2(4)3(5,6)7/h1H2
InChIKey
QKBKGNDTLQFSEU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.33
H-bond acceptors
3
Molar refractivity
24.12
TPSA
0.0000
LogP / Solubility
WLOGP
2.46
MLOGP
2.16
XLogP3
2.4
Consensus LogP
2.34
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
Class (SILICOS-IT)
Moderately 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)
-2.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (15.1%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (15.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (20.8%): 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
