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Home> Hot Product Listed C   > Cyclohexane, methyl(1-methylethyl)-
161797-99-5 structure

Cyclohexane, methyl(1-methylethyl)-

Iupac Name:ethyl 4-methyl-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-3H-1,3-thiazole-5-carboxylate
CAS No.:161797-99-5
Molecular Weight:263.311
Molecular Formula:C4H7NO2 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C13H13NO3S/c1-3-17-13(16)11-8(2)14-12(18-11)9-4-6-10(15)7-5-9/h4-7,14H,3H2,1-2H3
InChkey
VBAMDWNNTNVLAV-UHFFFAOYSA-N
Canonical Smiles
CCOC(=O)C1=C(NC(=C2C=CC(=O)C=C2)S1)C
Properties
Density
1.51
Melting Point
180℃
Vapour
0mmHg at 25°C
Refractive Index
1.598
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
INTERMEDIATE JOINT INTERMEDIATE_USE_ONLY view >
Registered companies:
Registrant / Supplier details Latest dossier received
F.I.S. Fabbrica Italiana Sintetici S.p.a. 2016
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H318 Causes serious eye damage

Precautionary statement(s)
Prevention

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:263.311g/mol
  • Molecular Formula:C4H7NO2
  • Compound Is Canonicalized:True
  • Exact Mass:263.062
  • Monoisotopic Mass:263.062
  • Complexity:508
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:80.7A^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: AAADccByMABAAAAAAAAAAAAAAAAAAQAAAAAgAAAAAAAAAAAAAAAAHgQQAAAADAyhwAICCALABAiI AqTSSAAAAABgABAICAAAAEgIBAAAIAACEAAAEAAIocIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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