(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
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
5. Computational chemical data
- Molecular Weight: 136.14792g/mol
- Molecular Formula: C7H3F4IO
- 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
-
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