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CAS 1261818-72-7 2-Bromo-4-(difluoromethoxy)benzonitrile molecular structure lightbox
CAS RN: 1261818-72-7

2-Bromo-4-(difluoromethoxy)benzonitrile

  • Product code: SSC-032944
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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, 0.1g, 0.25g, 5g
  • Available purity: ≥97%
  • 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 1261818-72-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g -- 3 In Stock Hong Kong Inquiry
1g ≥97% 3 In Stock Shenzhen Inquiry
0.1g -- 1 In Stock Shanghai Inquiry
0.1g ≥97% 1 In Stock Beijing Inquiry
0.25g -- 1 In Stock Beijing Inquiry
0.25g ≥97% 1 In Stock Shanghai Inquiry
5g -- 0 Out of Stock Hong Kong Inquiry
5g ≥97% 0 Out of Stock Hong Kong Inquiry

1261818-72-7 / 2-bromo-4-(difluoromethoxy)benzonitrile

Standard CAS: 1261818-72-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1261818-72-7
Multi CAS
No
Molecular Formula
C8H4BrF2NO
Molecular Weight
248.020000
Exact Mass
246.944430
SMILES
C1=CC(=C(C=C1OC(F)F)Br)C#N
InChI
InChI=1S/C8H4BrF2NO/c9-7-3-6(13-8(10)11)2-1-5(7)4-12/h1-3,8H
InChIKey
DEKFUJSIORNWKY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
45.49
TPSA
33.02

LogP / Solubility

WLOGP
2.92
MLOGP
2.58
XLogP3
3.3
Consensus LogP
2.93
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
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)
-2.16

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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