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CAS 691877-03-9 3-Bromo-5-cyanobenzotrifluoride molecular structure lightbox
CAS RN: 691877-03-9

3-Bromo-5-cyanobenzotrifluoride

  • Product code: SSC-178802
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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, 1g, 25g, 100g
  • Available purity: >97%
  • 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 691877-03-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >97% 5 In Stock Shanghai Inquiry
10g >97% 5 In Stock Shanghai Inquiry
1g >97% 4 In Stock Shenzhen Inquiry
25g >97% 3 In Stock Hong Kong Inquiry
100g >97% 0 Out of Stock Shanghai Inquiry

691877-03-9 / 3-bromo-5-(trifluoromethyl)benzonitrile

Standard CAS: 691877-03-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
691877-03-9
Multi CAS
No
Molecular Formula
BC8H3NRf3
Molecular Weight
250.010000
Exact Mass
248.940100
InChI
InChI=1S/C8H3BrF3N/c9-7-2-5(4-13)1-6(3-7)8(10,11)12/h1-3H
InChIKey
KZFVJLGAVFCPAZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
1
Molar refractivity
43.86
TPSA
23.79

LogP / Solubility

WLOGP
3.34
MLOGP
2.94
XLogP3
3.2
Consensus LogP
3.16
Log S (ESOL)
-3.84
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.06
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.87

Drug-likeness / Medicinal Chemistry

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

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