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4,4'-BIS(4-METHOXYPHENYL)-5,5'-DIMETHYLTETRATHIAFULVALENE structure
4,4'-BIS(4-METHOXYPHENYL)-5,5'-DIMETHYLTETRATHIAFULVALENE structure

4,4'-BIS(4-METHOXYPHENYL)-5,5'-DIMETHYLTETRATHIAFULVALENE

Iupac Name:5-methyl-1,2-oxazol-3-one
CAS No.:10004-44-1
Molecular Weight:99.088
1. Names and Identifiers
1.1 Name
4,4'-BIS(4-METHOXYPHENYL)-5,5'-DIMETHYLTETRATHIAFULVALENE
1.2 Synonyms

1,3-Dithiole, 4-(4-methoxyphenyl)-2-[4-(4-methoxyphenyl)-5-methyl-1,3-dithiol-2-ylidene]-5-methyl-

1.3 CAS No.
10004-44-1
1.4 CID
24781
1.5 Molecular Formula
C18H14Cl2N2O3 (isomer)
1.6 Inchi
InChI=1S/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6)
1.7 InChkey
KGVPNLBXJKTABS-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=CC(=O)NO1
1.9 Isomers Smiles
CC1=CC(=O)NO1
2. Properties
3.1 Density
1.134 g/mL at 25 °C
3.1 Melting point
86 - 87 C
3.1 Refractive index
1.467
3.1 Vapour pressure
0.0493mmHg at 25°C
3.1 Precise Quality
99.03200
3.1 PSA
46.00000
3.1 logP
0.27630
3. Safety and Handling
4.1 Risk Statements
R22
4.1 Safety Statements
26-39-61
4.1 RIDADR
OTH
4.1 WGK Germany
3
4.1 RTECS
NY2932000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Serious eye damage, Category 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H318 Causes serious eye damage

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

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

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:99.088g/mol
  • Molecular Formula:C18H14Cl2N2O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.1
  • Exact Mass:99.032028402
  • Monoisotopic Mass:99.032028402
  • Complexity:128
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:38.3
  • Heavy Atom Count:7
  • 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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