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2(5H)-Furanone,3-[(3,5-dichloro-2-pyridinyl)oxy]-5,5-dimethyl-4-[4-(methylsulfonyl)phenyl]- structure
2(5H)-Furanone,3-[(3,5-dichloro-2-pyridinyl)oxy]-5,5-dimethyl-4-[4-(methylsulfonyl)phenyl]- structure

2(5H)-Furanone,3-[(3,5-dichloro-2-pyridinyl)oxy]-5,5-dimethyl-4-[4-(methylsulfonyl)phenyl]-

Iupac Name:1-bromo-2-methoxybenzene
CAS No.:578-57-4
Molecular Weight:187.03388
1. Names and Identifiers
1.1 Name
2(5H)-Furanone,3-[(3,5-dichloro-2-pyridinyl)oxy]-5,5-dimethyl-4-[4-(methylsulfonyl)phenyl]-
1.2 CAS No.
578-57-4
1.3 CID
11358
1.4 Molecular Formula
C10H18O (isomer)
1.5 Inchi
InChI=1S/C7H7BrO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3
1.6 InChkey
HTDQSWDEWGSAMN-UHFFFAOYSA-N
1.7 Canonical Smiles
COC1=CC=CC=C1Br
1.8 Isomers Smiles
COC1=CC=CC=C1Br
2. Properties
3.1 Melting Point
2℃
3.2 Refractive Index
1.573-1.575
3. Safety and Handling
4.1 Risk Statements
51/53
4.2 Safety Statements
S61
4.3 Transport
UN 3082 9/PG 3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

No signal word.

Hazard statement(s)

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:187.03388g/mol
  • Molecular Formula:C10H18O
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:185.96803
  • Monoisotopic Mass:185.96803
  • Complexity:85
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:9.2
  • Heavy Atom Count:9
  • 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
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