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CAS 305800-58-2 3-Bromo-5-fluorophenylacetonitrile molecular structure lightbox
CAS RN: 305800-58-2

3-Bromo-5-fluorophenylacetonitrile

  • Product code: SSC-135286
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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, 0.1g, 0.25g, 1g
  • Available purity: >95%
  • 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 305800-58-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >95% 5 In Stock Hong Kong Inquiry
10g >95% 3 In Stock Shenzhen Inquiry
0.1g >95% 2 In Stock Hong Kong Inquiry
0.25g >95% 2 In Stock Beijing Inquiry
1g >95% 2 In Stock Beijing Inquiry

305800-58-2 / 2-(3-bromo-5-fluorophenyl)acetonitrile

Standard CAS: 305800-58-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
305800-58-2
Multi CAS
No
Molecular Formula
BC8H5NRf
Molecular Weight
214.030000
Exact Mass
212.958940
InChI
InChI=1S/C8H5BrFN/c9-7-3-6(1-2-11)4-8(10)5-7/h3-5H,1H2
InChIKey
FSKMLBLIAOVQCF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
43.42
TPSA
23.79

LogP / Solubility

WLOGP
2.65
MLOGP
2.34
XLogP3
2.4
Consensus LogP
2.46
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
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)
-2.14

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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