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CAS 123688-59-5 4-broMo-3,5-difluorobenzonitrile molecular structure lightbox
CAS RN: 123688-59-5

4-broMo-3,5-difluorobenzonitrile

  • Product code: SSC-027427
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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: 0.25g, 1g, 5g, 10g, 25g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • 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 123688-59-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g -- 2 In Stock Shenzhen Inquiry
0.25g ≥95% 2 In Stock Shanghai Inquiry
1g -- 2 In Stock Shanghai Inquiry
1g ≥95% 2 In Stock Shenzhen Inquiry
5g -- 0 Out of Stock Shanghai Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry
10g -- 0 Out of Stock Shenzhen Inquiry
10g ≥95% 0 Out of Stock Shenzhen Inquiry
25g -- 0 Out of Stock Shanghai Inquiry
25g ≥95% 0 Out of Stock Shenzhen Inquiry

123688-59-5 / 4-bromo-3,5-difluorobenzonitrile

Standard CAS: 123688-59-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
123688-59-5
Multi CAS
No
Molecular Formula
C7H2BrF2N
Molecular Weight
218.000000
Exact Mass
216.933870
SMILES
C1=C(C=C(C(=C1F)Br)F)C#N
InChI
InChI=1S/C7H2BrF2N/c8-7-5(9)1-4(3-11)2-6(7)10/h1-2H
InChIKey
LRMUGJVHRUVMHP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
H-bond acceptors
1
Molar refractivity
38.77
TPSA
23.79

LogP / Solubility

WLOGP
2.6
MLOGP
2.29
XLogP3
2.5
Consensus LogP
2.46
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
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)
-2.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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