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CAS 139911-28-7 Ethyl 2-bromo-5-fluorobenzoate molecular structure lightbox
CAS RN: 139911-28-7

Ethyl 2-bromo-5-fluorobenzoate

  • Product code: SSC-050407
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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
  • Available purity: >97%
  • Inventory rows with stock: 1
  • 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 139911-28-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 4 In Stock Shanghai Inquiry
5g >97% 0 Out of Stock Shenzhen Inquiry
10g >97% 0 Out of Stock Beijing Inquiry
25g >97% 0 Out of Stock Shenzhen Inquiry

139911-28-7 / ethyl 2-bromo-5-fluorobenzoate

Standard CAS: 139911-28-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
139911-28-7
Multi CAS
No
Molecular Formula
C9H8BrFO2
Molecular Weight
247.060000
Exact Mass
245.969170
SMILES
CCOC(=O)C1=C(C=CC(=C1)F)Br
InChI
InChI=1S/C9H8BrFO2/c1-2-13-9(12)7-5-6(11)3-4-8(7)10/h3-5H,2H2,1H3
InChIKey
ODFAIHQRCRQZGM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
50.06
TPSA
26.3

LogP / Solubility

WLOGP
2.76
MLOGP
2.44
XLogP3
2.9
Consensus LogP
2.7
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
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)
-2.26

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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