(e)-4-bromo-2-methyl-1-(phenylsulfonyl)-2-butene structure

3D Mol Similar

(e)-4-bromo-2-methyl-1-(phenylsulfonyl)-2-butene

Iupac Name：1-(3-hydroxyphenyl)ethanone

CAS No.: 121-71-1

Molecular Weight：136.14792

Modify Date.: 2022-02-11 09:04

Request For Quotation

1. Names and Identifiers

1.1 Name: (e)-4-bromo-2-methyl-1-(phenylsulfonyl)-2-butene
1.2 Synonyms: 1-(benzolsulfonyl)-2-methyl-4-brom-2-buten

1.3 CAS No.: 121-71-1

1.4 CID: 8487

1.5 Molecular Formula: C₇H₃F₄IO (isomer)

1.6 Inchi: InChI=1S/C8H8O2/c1-6(9)7-3-2-4-8(10)5-7/h2-5,10H,1H3

1.7 InChkey: LUJMEECXHPYQOF-UHFFFAOYSA-N

1.8 Canonical Smiles: CC(=O)C1=CC(=CC=C1)O

1.9 Isomers Smiles: CC(=O)C1=CC(=CC=C1)O

2. Properties

3.1 Melting point: 94-97℃

3.1 Refractive index: 1,534

3.1 Precise Quality: 136.05200

3.1 PSA: 37.30000

3.1 logP: 1.59480

3. Safety and Handling

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S26;S37/39

4.1 WGK Germany: 3

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention.
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

View all

5. Computational chemical data

Molecular Weight: 136.14792g/mol
Molecular Formula: C_₇H_₃F_₄IO
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 136.052429494
Monoisotopic Mass: 136.052429494
Complexity: 131
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 37.3
Heavy Atom Count: 10
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: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyBoAAAgCIAqBSAAACAAAkIAAIiAEGCMgIJjKCFRKAcQAkwBEImYeKyLCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

6. Question & Answer

Synthesis methods of 3'-hydroxyacetophenone Mar 09 2020
General Description 3’-Hydroxyacetophenone is a chemical compound (figure 1) and it is a component of castoreum, the exudate from the castor sacs of the mature beaver [1] . It is used in the synthesis and preparation of chalcones and flavonoids as anti-tuberculosis agents, as well as antileis...

8. Realated Product Infomation

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