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Home> Encyclopedia > Hot Product Listed 2   > 2-Cyclohexen-1-ol,4-(1-methylethyl)-, trans-
1884-68-0 structure

2-Cyclohexen-1-ol,4-(1-methylethyl)-, trans-

Iupac Name:2,3,4,5-tetraphenylthiophene
CAS No.:1884-68-0
Molecular Weight:388.528
Molecular Formula:C10H8O4 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C28H20S/c1-5-13-21(14-6-1)25-26(22-15-7-2-8-16-22)28(24-19-11-4-12-20-24)29-27(25)23-17-9-3-10-18-23/h1-20H
InChkey
MQFBWJOMLIHUDY-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C(C=C1)C2=C(SC(=C2C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5
Properties
Density
1.59
Melting Point
184-185°C
Boiling Point
409.6°Cat760mmHg
Vapour
2.58E-06mmHg at 25°C
Refractive Index
1.643
Flash Point
59.1°C
HS Code
2934999090
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S22;S24/25
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 4

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

H413 May cause long lasting harmful effects to aquatic life

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

none

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:388.528g/mol
  • Molecular Formula:C10H8O4
  • Compound Is Canonicalized:True
  • Exact Mass:388.129
  • Monoisotopic Mass:388.129
  • Complexity:433
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:28.2A^2
  • Heavy Atom Count:29
  • 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: AAADceB4AABAAAAAAAAAAAAAAAAAASAAAAAwYMGAAAAAAAAB1AAAGAQAAAAADACAWAAwAYAAAAiE AiBCAAADAIAgCBAIiBAAAIgIICKgERCAIAAggAAoiAcAgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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