1-(5-bromo-2-methylphenyl)ethanone structure

3D Mol Similar

1-(5-bromo-2-methylphenyl)ethanone

: Iupac Name：1-(5-bromo-2-methylphenyl)ethanone; CAS No.: 90326-54-8; Molecular Weight：213.07116; Modify Date.: 2022-11-09 19:55

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1. Names and Identifiers

: 1.1 Name; 1-(5-bromo-2-methylphenyl)ethanone; 1.2 Synonyms; Ethanone, 1-(5-bromo-2-methylphenyl)-

1.3 CAS No.: 90326-54-8

1.4 CID: 19780744

1.5 Molecular Formula: C9H9BrO (isomer)

1.6 Inchi: InChI=1S/C9H9BrO/c1-6-3-4-8(10)5-9(6)7(2)11/h3-5H,1-2H3

1.7 InChIkey: ZNMVYUFRYQVCRD-UHFFFAOYSA-N

1.8 Canonical Smiles: CC1=C(C=C(C=C1)Br)C(=O)C

1.9 Isomers Smiles: CC1=C(C=C(C=C1)Br)C(=O)C

2. Properties

2.1 PSA: 17.07000

2.1 logP: 2.96010

2.1 StorageTemp: Sealed in dry,Room Temperature

3. Synthesis Route

90326-54-8Total: 6 Synthesis Route

939-83-3 42 Suppliers

90326-54-8 1 Suppliers

Literatures:
Borsche; Herbert Justus Liebigs Annalen der Chemie, 1941 , vol. 546, p. 277,291
Yield: null

79669-49-1 148 Suppliers

90326-54-8 1 Suppliers

Literatures:
Good, James A. D.; Wang, Fang; Rath, Oliver; Kaan, Hung Yi Kristal; Talapatra, Sandeep K.; Podgorski, Dawid; MacKay, Simon P.; Kozielski, Frank Journal of Medicinal Chemistry, 2013 , vol. 56, # 5 p. 1878 - 1893
Yield: null

21900-41-4 6 Suppliers

90326-54-8 1 Suppliers

View all

4. Precursor and Product

precursor:

79669-49-1

939-83-3

842135-03-9

917-64-6

50670-64-9

676-58-4

156001-51-3

21900-41-4

5. Computational chemical data

Molecular Weight: 213.07116g/mol
Molecular Formula: C₉H₉BrO
Compound Is Canonicalized: True
XLogP3-AA: 2.7
Exact Mass: 211.98368
Monoisotopic Mass: 211.98368
Complexity: 156
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 17.1
Heavy Atom Count: 11
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: AAADccBwIAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgBAAAABrASAmAAyAIAAAACIAqBSAAACAAAkAAQIiAEAAOgIIDKAFRCAIQAggAAIi5cIiICOggAAEAAQAAAEAAAgACAAAAAAAAAAAA==