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CAS 537033-52-6 2-(4-broMo-2,6-difluorophenyl)acetonitrile molecular structure lightbox
CAS RN: 537033-52-6

2-(4-broMo-2,6-difluorophenyl)acetonitrile

  • Product code: SSC-161098
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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, 0.1g, 0.25g, 100g
  • Available purity: >95%
  • Inventory rows with stock: 6
  • 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 537033-52-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 5 In Stock Beijing Inquiry
5g >95% 5 In Stock Hong Kong Inquiry
10g >95% 5 In Stock Shanghai Inquiry
25g >95% 4 In Stock Hong Kong Inquiry
0.1g >95% 1 In Stock Hong Kong Inquiry
0.25g >95% 1 In Stock Hong Kong Inquiry
100g >95% 0 Out of Stock Beijing Inquiry

537033-52-6 / 2-(4-bromo-2,6-difluorophenyl)acetonitrile

Standard CAS: 537033-52-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
537033-52-6
Multi CAS
No
Molecular Formula
BC8H4NRf2
Molecular Weight
232.020000
Exact Mass
230.949520
InChI
InChI=1S/C8H4BrF2N/c9-5-3-7(10)6(1-2-12)8(11)4-5/h3-4H,1H2
InChIKey
LAQFPQSYKMWFAW-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
1
Molar refractivity
43.38
TPSA
23.79

LogP / Solubility

WLOGP
2.79
MLOGP
2.46
XLogP3
2.5
Consensus LogP
2.58
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
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)
-2.15

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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