3-(Dimethylamino)-2-(4-bromobenzoyl)acrylonitrile

CAS

52200-18-7

Catalog Number

ACM52200187

Category

Bromine Series

Molecular Weight

279.13

Molecular Formula

C₁₂H₁₁BrN₂O

MSDS COA Spec Sheet

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Specification

Synonyms

2-[(DIMETHYLAMINO)METHYLENE]-3-(4-BROMOPHENYL)-3-OXO-PROPANENITRILE;2-(4-BROMOBENZOYL)-3-(DIMETHYLAMINO)ACRYLONITRILE;2-[(Dimethylamino)methylene]-3-(4-bromophenyl)-3-oxo-propanenitrile 95%;2-[(DIMETHYLAMINO)METHYLENE]-3-(4-BROMOPHENYL)-3-OXO-PROPANENITR

IUPAC Name

2-(4-bromobenzoyl)-3-(dimethylamino)prop-2-enenitrile

Canonical SMILES

CN(C)C=C(C#N)C(=O)C1=CC=C(C=C1)Br

InChI Key

HFPTXOGUUFRBIN-UHFFFAOYSA-N

Boiling Point

452ºC at 760mmHg

Flash Point

227.2ºC

Density

1.415g/cm³

Exact Mass

278.00500

Hazard Statements

H-Bond Acceptor

H-Bond Donor

What is the molecular formula of the compound?

The molecular formula is C12H11BrN2O.

What are the synonyms for the compound?

The synonyms for the compound are 2-(4-Bromobenzoyl)-3-(dimethylamino)acrylonitrile, 52200-18-7, 3-(Dimethylamino)-2-(4-bromobenzoyl)acrylonitrile, and more.

What is the molecular weight of the compound?

The molecular weight is 279.13 g/mol.

When was the compound created and modified?

The compound was created on December 5, 2007, and last modified on December 2, 2023.

What is the IUPAC name of the compound?

The IUPAC name is (E)-2-(4-bromobenzoyl)-3-(dimethylamino)prop-2-enenitrile.

What is the InChI of the compound?

The InChI is InChI=1S/C12H11BrN2O/c1-15(2)8-10(7-14)12(16)9-3-5-11(13)6-4-9/h3-6,8H,1-2H3/b10-8+.

What is the InChIKey of the compound?

The InChIKey is HFPTXOGUUFRBIN-CSKARUKUSA-N.

What is the canonical SMILES of the compound?

The canonical SMILES is CN(C)C=C(C#N)C(=O)C1=CC=C(C=C1)Br.

What are the computed properties of the compound?

The computed properties include molecular weight, XLogP3-AA, hydrogen bond donor count, hydrogen bond acceptor count, rotatable bond count, exact mass, monoisotopic mass, topological polar surface area, heavy atom count, formal charge, complexity, isotope atom count, defined atom stereocenter count, undefined atom stereocenter count, defined bond stereocenter count, undefined bond stereocenter count, covalently-bonded unit count, and whether the compound is canonicalized.

Is the compound canonicalized?

Yes, the compound is canonicalized.