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

CAS：90326-54-8
MW:213.07116
MF：C9H9BrO

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Names and ldentifier
Properties
Computational chemical data
Realated Product Infomation

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

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

1.7 InChkey: 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 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

79669-49-1 148 Suppliers

90326-54-8 1 Suppliers

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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. Computed Properties

Molecular Weight：213.07116g/mol
Molecular Formula：C₉H₉BrO
Compound Is Canonicalized：True
Exact Mass：2.7
XLogP3-AA：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==

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7. Realated Product Infomation

1. Names and Identifiers

1.1 Name
1.2 Synonyms
1.3 CAS No.
1.4 Molecular Formula
1.5 Inchi
1.6 InChkey
1.7 Canonical Smiles
1.8 Isomers Smiles

2. Properties

2.1 StorageTemp

3. Synthesis Route

4. Precursor and Product

5. Computational chemical data

6. Toltal 1 Suppliers

7. Realated Product Infomation

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