CAS RN: 18599-20-7
1,4-DIBROMO-1,1,2,2-TETRAFLUOROBUTANE
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- Product code: starshine_CAS18599-20-7
- Purity/Analytical Methods: >99.0%
18599-20-7 / 1,4-dibromo-1,1,2,2-tetrafluorobutane
Basic Information
CAS
18599-20-7
Multi CAS
No
Molecular Formula
C4H4Br2F4
Molecular Weight
287.880000
Exact Mass
287.859540
SMILES
C(CBr)C(C(F)(F)Br)(F)F
InChI
InChI=1S/C4H4Br2F4/c5-2-1-3(7,8)4(6,9)10/h1-2H2
InChIKey
ASHCDEYFCNWSTR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
37.23
TPSA
0.0000
LogP / Solubility
WLOGP
3.39
MLOGP
3
XLogP3
3.5
Consensus LogP
3.3
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.71
Class (SILICOS-IT)
Slightly 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)
-2.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (97.5%): 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]
H332 (97.5%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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![CAS 18604-28-9 (3a’R,4S,7’S,7a’S)-2,2,2′,2′-tetramethyltetrahydrospiro[[1,3]dioxolane-4,6′-[1,3]dioxolo[4,5-c]pyran]-7′-ol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/18604-28-9.gif)
