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CAS 653-92-9 METHYL 2-BROMO-4-FLUOROBENZOATE molecular structure lightbox
CAS RN: 653-92-9

METHYL 2-BROMO-4-FLUOROBENZOATE

  • Product code: SSC-174961
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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, 5g, 10g, 25g, 100g, 500g
  • Available purity: >97%
  • Inventory rows with stock: 5
  • 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 653-92-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 5 In Stock Hong Kong Inquiry
5g >97% 5 In Stock Beijing Inquiry
10g >97% 5 In Stock Shanghai Inquiry
25g >97% 3 In Stock Hong Kong Inquiry
100g >97% 1 In Stock Shanghai Inquiry
500g >97% 0 Out of Stock Beijing Inquiry

653-92-9 / methyl 2-bromo-4-fluorobenzoate

Standard CAS: 653-92-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
653-92-9
Multi CAS
No
Molecular Formula
BC8H6O2Rf
Molecular Weight
233.030000
Exact Mass
231.953520
InChI
InChI=1S/C8H6BrFO2/c1-12-8(11)6-3-2-5(10)4-7(6)9/h2-4H,1H3
InChIKey
JENBPOJAZCPSEW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
45.44
TPSA
26.3

LogP / Solubility

WLOGP
2.37
MLOGP
2.09
XLogP3
3.6
Consensus LogP
2.69
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.27
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)
-2.46

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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