2-(3-Bromophenyl)malononitrile

HCID 12964450

Notes Reactions

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Basic information

CAS: 297745-45-0
Standard SMILES: N#CC(C#N)c1cccc(Br)c1
InChIKey: VARPTKFFDRCPMG-UHFFFAOYSA-N
Molecular formula: C9H5BrN2
Average molar mass: 221.05 g/mol
Monoisotopic mass: 219.96361026

Names & identifiers

Preferred name: 2-(3-Bromophenyl)malononitrile
IUPAC: 2-(3-bromophenyl)propanedinitrile

Names & synonyms

2-(3-bromophenyl)malononitrile297745-45-0Propanedinitrile, (3-bromophenyl)-MFCD35244709Propanedinitrile, (3-bromophenyl)- (9CI)(3-Bromophenyl)propanedinitrileSCHEMBL6744566DTXSID80514135VARPTKFFDRCPMG-UHFFFAOYSA-NH40711

Database identifiers

CAS: 297745-45-0
PubChem CID: 12964450
DTXSID: DTXSID80514135

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 47.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 228

Related reactions

2 records

New reaction record

HRID 48306As productuspto-grants-2004_03

HRID 161830As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

Compound notes

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