CAS RN: 1796-12-9
BROMODIFLUOROACETYL BROMIDE
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS1796-12-9
- Purity/Analytical Methods: >99.0%
1796-12-9 / 2-bromo-2,2-difluoroacetyl bromide
Basic Information
CAS
1796-12-9
Multi CAS
No
Molecular Formula
C2Br2F2O
Molecular Weight
237.830000
Exact Mass
237.826350
SMILES
C(=O)(C(F)(F)Br)Br
InChI
InChI=1S/C2Br2F2O/c3-1(7)2(4,5)6
InChIKey
FRTUTWXODRBCOL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
27.81
TPSA
17.07
LogP / Solubility
WLOGP
1.9
MLOGP
1.67
XLogP3
2.4
Consensus LogP
1.99
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
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)
-2.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (33.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P337+P317, P363, P403+P233, P405, and P501
