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Home> Hot Product Listed T   > T6615599
131101-27-4 structure

T6615599

Iupac Name:(1S,2S)-3-fluorocyclohexa-3,5-diene-1,2-diol
CAS No.:131101-27-4
Molecular Weight:130.116983
Molecular Formula:C14H11CL2NO4S (isomer)
Names and Identifiers
Synonyms

1-(2-chlorobenzoyl)-4-(cyclohex-3-ene-1-carbonyl)piperazine MCULE-2823625593 MOLPORT-009-037-051 Z52114693

Inchi
InChI=1/C6H7FO2/c7-4-2-1-3-5(8)6(4)9/h1-3,5-6,8-9H/t5-,6+/m0/s1
Canonical Smiles
C1=CC(C(C(=C1)F)O)O
Isomers Smiles
C1=C[C@@H]([C@@H](C(=C1)F)O)O
Properties
Vapour
0.0078mmHg at 25°C
Refractive Index
1.3978
Safety and Handling
Risk Statements
R67
Safety Statements
S37/39
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:130.116983g/mol
  • Molecular Formula:C14H11CL2NO4S
  • Exact Mass:130.043008
  • Monoisotopic Mass:130.043008
  • Complexity:162
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:40.5
  • Heavy Atom Count:9
  • Defined Atom Stereocenter Count:2
  • 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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