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CAS 1261815-64-8 2-bromo-3-chlorophenylacetonitrile molecular structure lightbox
CAS RN: 1261815-64-8

2-bromo-3-chlorophenylacetonitrile

  • Product code: starshine_CAS1261815-64-8
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: 95%+
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1261815-64-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g 95%+ 0 Out of Stock Hong Kong Inquiry

1261815-64-8 / 2-(2-bromo-3-chlorophenyl)acetonitrile

Standard CAS: 1261815-64-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1261815-64-8
Multi CAS
No
Molecular Formula
C8H5BrClN
Molecular Weight
230.490000
Exact Mass
228.929390
SMILES
C1=CC(=C(C(=C1)Cl)Br)CC#N
InChI
InChI=1S/C8H5BrClN/c9-8-6(4-5-11)2-1-3-7(8)10/h1-3H,4H2
InChIKey
HPUGXAIJAQEURT-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
48.47
TPSA
23.79

LogP / Solubility

WLOGP
3.17
MLOGP
2.79
XLogP3
2.9
Consensus LogP
2.95
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
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)
-1.88

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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