Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >
(e)-4-bromo-2-methyl-1-(phenylsulfonyl)-2-butene structure
(e)-4-bromo-2-methyl-1-(phenylsulfonyl)-2-butene structure

(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