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1-(2-bromoethyl)-3-(prop-1-en-2-yl)-1H-benzo[d]imidazol-2(3H)-one structure

1-(2-bromoethyl)-3-(prop-1-en-2-yl)-1H-benzo[d]imidazol-2(3H)-one structure

1-(2-bromoethyl)-3-(prop-1-en-2-yl)-1H-benzo[d]imidazol-2(3H)-one

: Iupac Name：1-(2-bromoethyl)-3-prop-1-en-2-ylbenzimidazol-2-one; CAS No.: 136081-17-9; Molecular Weight：281.153; Modify Date.: 2022-10-30 06:27

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1. Names and Identifiers

: 1.1 Name; 1-(2-bromoethyl)-3-(prop-1-en-2-yl)-1H-benzo[d]imidazol-2(3H)-one; 1.2 Synonyms; 1-(2-Bromoethyl)-3-(prop-1-en-2-yl)-1H-benzo[d]-imidazol-2(3H)-one 1-(2-bromoethyl)-3-(prop-1-en-2-yl)-1H-benzo[d]imidazol-2(3H)-one 1,3-dihydro-1-(2-bromoethyl)-3-isopropenyl-2h-benzimidazol-2-one 1-isopropenyl-3-(2-bromoethyl)benzimidazolone 2H-Benzimidazol-2-one, 1-(2-bromoethyl)-1,3-dihydro-3-(1-methylethenyl)-; View all

1.3 CAS No.: 136081-17-9

1.4 CID: 19045390

1.5 Molecular Formula: C12H13BrN2O (isomer)

1.6 Inchi: InChI=1S/C12H13BrN2O/c1-9(2)15-11-6-4-3-5-10(11)14(8-7-13)12(15)16/h3-6H,1,7-8H2,2H3

1.7 InChIkey: QCRQZWFIRIIWPW-UHFFFAOYSA-N

1.8 Canonical Smiles: CC(=C)N1C2=CC=CC=C2N(C1=O)CCBr

1.9 Isomers Smiles: CC(=C)N1C2=CC=CC=C2N(C1=O)CCBr

2. Properties

2.1 Density: 1.453±0.06 g/cm3(Predicted)

2.1 Boiling point: 365.2±44.0 °C(Predicted)

2.1 pKa: 0.54±0.20(Predicted)

3. Computational chemical data

Molecular Weight: 281.153g/mol
Molecular Formula: C₁₂H₁₃BrN₂O
Compound Is Canonicalized: True
XLogP3-AA: 2.6
Exact Mass: 280.02113
Monoisotopic Mass: 280.02113
Complexity: 305
Rotatable Bond Count: 3
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 23.6
Heavy Atom Count: 16
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBzIAAAEAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHgBAAAABSAjBEAQzwIMAAACIACRCUACCAAAhAgAIiAAIdIiIYCLAkZGUIAhohgLIyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

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Directory

1. Names and Identifiers

: 1.1 Name; 1.2 Synonyms; 1.3 CAS No.; 1.4 CID; 1.5 Molecular Formula; 1.6 Inchi; 1.7 InChIkey; 1.8 Canonical Smiles; 1.9 Isomers Smiles

2. Properties

: 2.1 Density; 2.1 Boiling point; 2.1 pKa

3.Computational chemical data

4.Recommended Suppliers