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CAS 1031929-33-5 2-Bromo-3-chlorobenzonitrile molecular structure lightbox
CAS RN: 1031929-33-5

2-Bromo-3-chlorobenzonitrile

  • Product code: SSC-004619
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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: 0.25g, 1g, 5g
  • 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 1031929-33-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1031929-33-5 / 2-bromo-3-chlorobenzonitrile

2-Bromo-3-chlorobenzonitrile | DTXSID30679248 | RefChem:257042

Standard CAS: 1031929-33-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1031929-33-5
Multi CAS
Yes
Molecular Formula
C7H3BrClN
Molecular Weight
216.460000
Exact Mass
214.913740
SMILES
C1=CC(=C(C(=C1)Cl)Br)C#N
InChI
InChI=1S/C7H3BrClN/c8-7-5(4-10)2-1-3-6(7)9/h1-3H
InChIKey
DVMBZTNBWVDWBX-UHFFFAOYSA-N
Synonyms
2-Bromo-3-chlorobenzonitrile DTXSID30679248 RefChem:257042 DTXCID00629997 MFCD10699544

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
H-bond acceptors
1
Molar refractivity
43.87
TPSA
23.79

LogP / Solubility

WLOGP
2.97
MLOGP
2.62
XLogP3
3
Consensus LogP
2.86
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
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)
-1.93

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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