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Home> Encyclopedia >   /  Aldehyde & Ketone & Chinone  /  Organic Intermediate  /  Other Inorganic Salts  /  Pharmaceutical Intermediates  /  Dyestuff Intermediates
Cyclopentanol,2-(cyclohexylthio)- structure
Cyclopentanol,2-(cyclohexylthio)- structure

Cyclopentanol,2-(cyclohexylthio)-

Iupac Name:2-ethylanthracene-9,10-dione
CAS No.:84-51-5
Molecular Weight:236.27
1. Names and Identifiers
1.1 Name
Cyclopentanol,2-(cyclohexylthio)-
1.2 Synonyms

828913-99-1 Cyclopentanol, 2-(cyclohexylthio)- (5CI)

1.3 CAS No.
84-51-5
1.4 CID
6772
1.5 Molecular Formula
C7H13N (isomer)
1.6 Inchi
InChI=1S/C16H12O2/c1-2-10-7-8-13-14(9-10)16(18)12-6-4-3-5-11(12)15(13)17/h3-9H,2H2,1H3
1.7 InChkey
SJEBAWHUJDUKQK-UHFFFAOYSA-N
1.8 Canonical Smiles
CCC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O
1.9 Isomers Smiles
CCC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O
2. 3D Conformer
3. Properties
3.1 Melting Point
108-111℃
3.2 Refractive Index
1.629?
4. Safety and Handling
4.1 Risk Statements
R22
4.2 Safety Statements
S24/25
4.3 HazardClass
4.1
4.4 PackingGroup
II; III
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Specific target organ toxicity – repeated exposure, Category 2

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H373 May cause damage to organs through prolonged or repeated exposure

H400 Very toxic to aquatic life

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P273 Avoid release to the environment.

Response

P314 Get medical advice/attention if you feel unwell.

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:236.27g/mol
  • Molecular Formula:C7H13N
  • Compound Is Canonicalized:True
  • XLogP3-AA:4.4
  • Exact Mass:236.084
  • Monoisotopic Mass:236.084
  • Complexity:360
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:34.1A^2
  • Heavy Atom Count:18
  • 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: AAADccB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAGgAAAAAADASAmAAyAIAAAACI AqBSAAACAAAkAAAIiAEAAMgIIDKAFRCAIQAggAAIiYcJiMCOwAACAAAQAACAAAQAACAAAAAAAAAA AA==
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