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CAS 184970-25-0 2-FLUORO-3-(TRIFLUOROMETHYL)BENZYL BROMIDE molecular structure lightbox
CAS RN: 184970-25-0

2-FLUORO-3-(TRIFLUOROMETHYL)BENZYL BROMIDE

  • Product code: SSC-085545
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 184970-25-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Hong Kong Inquiry

184970-25-0 / 1-(bromomethyl)-2-fluoro-3-(trifluoromethyl)benzene

Standard CAS: 184970-25-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
184970-25-0
Multi CAS
No
Molecular Formula
C8H5BrF4
Molecular Weight
257.020000
Exact Mass
255.951080
SMILES
C1=CC(=C(C(=C1)C(F)(F)F)F)CBr
InChI
InChI=1S/C8H5BrF4/c9-4-5-2-1-3-6(7(5)10)8(11,12)13/h1-3H,4H2
InChIKey
QBEHXDXQUVMEQX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
44.03
TPSA
0.0000

LogP / Solubility

WLOGP
3.74
MLOGP
3.3
XLogP3
3.5
Consensus LogP
3.51
Log S (ESOL)
-4.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.55
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.63

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)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501

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