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CAS 80245-29-0 5-bromo-1,2-dimethyl-3-(trifluoromethyl)benzene molecular structure lightbox
CAS RN: 80245-29-0

5-bromo-1,2-dimethyl-3-(trifluoromethyl)benzene

  • Product code: SSC-189180
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.25g, 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 80245-29-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 4 In Stock Hong Kong Inquiry
0.25g ≥95% 1 In Stock Hong Kong Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry

80245-29-0 / 5-bromo-1,2-dimethyl-3-(trifluoromethyl)benzene

Standard CAS: 80245-29-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
80245-29-0
Multi CAS
No
Molecular Formula
BC9H8Rf3
Molecular Weight
253.060000
Exact Mass
251.976150
InChI
InChI=1S/C9H8BrF3/c1-5-3-7(10)4-8(6(5)2)9(11,12)13/h3-4H,1-2H3
InChIKey
AINASRYWSBKQSE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
3
Molar refractivity
48.62
TPSA
0.0000

LogP / Solubility

WLOGP
4.08
MLOGP
3.6
XLogP3
4.2
Consensus LogP
3.96
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.7
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)
-1.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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