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CAS 1260764-09-7 2,4,5-Trifluorophenethyl broMide molecular structure lightbox
CAS RN: 1260764-09-7

2,4,5-Trifluorophenethyl broMide

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Batchno.20250411 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1260764-09-7
  • Purity/Analytical Methods: >99.0%
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1260764-09-7 / 1-(2-bromoethyl)-2,4,5-trifluorobenzene

Standard CAS: 1260764-09-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1260764-09-7
Multi CAS
No
Molecular Formula
C8H6BrF3
Molecular Weight
239.030000
Exact Mass
237.960500
SMILES
C1=C(C(=CC(=C1F)F)F)CCBr
InChI
InChI=1S/C8H6BrF3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3-4H,1-2H2
InChIKey
OFRWPZBVOFARSI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
43.81
TPSA
0.0000

LogP / Solubility

WLOGP
3.04
MLOGP
2.68
XLogP3
3.2
Consensus LogP
2.97
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
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)
-2.02

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)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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