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CAS 702672-96-6 2-Bromo-4-(methylsulfonyl)toluene molecular structure lightbox
CAS RN: 702672-96-6

2-Bromo-4-(methylsulfonyl)toluene

  • Product code: SSC-180082
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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: 5g, 10g, 0.25g, 1g, 25g
  • 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 702672-96-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 2 In Stock Hong Kong Inquiry
10g ≥95% 1 In Stock Beijing Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry
25g ≥95% 0 Out of Stock Beijing Inquiry

702672-96-6 / 2-bromo-1-methyl-4-methylsulfonylbenzene

Standard CAS: 702672-96-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
702672-96-6
Multi CAS
No
Molecular Formula
C8H9BRO2S
Molecular Weight
249.130000
Exact Mass
247.950660
InChI
InChI=1S/C8H9BrO2S/c1-6-3-4-7(5-8(6)9)12(2,10)11/h3-5H,1-2H3
InChIKey
AIRSBUZFXFIKHJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
51.99
TPSA
34.14

LogP / Solubility

WLOGP
2.16
MLOGP
1.91
XLogP3
2.2
Consensus LogP
2.09
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
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)
-2.71

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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