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2,6-ditert-butyl-4-(2-chloroethyl)phenol structure
2,6-ditert-butyl-4-(2-chloroethyl)phenol structure

2,6-ditert-butyl-4-(2-chloroethyl)phenol

Iupac Name:(Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate;ytterbium(3+)
CAS No.:15492-52-1
Molecular Weight:722.867
1. Names and Identifiers
1.1 Name
2,6-ditert-butyl-4-(2-chloroethyl)phenol
1.2 Synonyms

1-chloro-2-(3,5-di-tert-butyl-4-hydroxyphenyl)ethane 2,6-di-tert-butyl-4-(2-chloroethyl)phenol 4-(2-Chlor-ethyl)-2,6-di-tert-butyl-phenol 4-(2-chloroethyl)-2,6-di-tert-butylphenol 4-<2-Chlor-ethyl>-2,6-di-t-butyl-phenol 4-chloroethyl-2,6-di-tert-butylphenol Phenol,4-(2-chloroethyl)-2,6-bis(1,1-dimethylethyl)

1.3 CAS No.
15492-52-1
1.4 CID
44473428
1.5 Molecular Formula
C8H6F2O (isomer)
1.6 Inchi
InChI=1S/3C11H20O2.Yb/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*7,12H,1-6H3;/q;;;+3/p-3/b3*8-7-;
1.7 InChkey
KACMHCBXMZUMQV-LWTKGLMZSA-K
1.8 Canonical Smiles
CC(C)(C)C(=CC(=O)C(C)(C)C)[O-].CC(C)(C)C(=CC(=O)C(C)(C)C)[O-].CC(C)(C)C(=CC(=O)C(C)(C)C)[O-].[Yb+3]
1.9 Isomers Smiles
CC(/C(=C/C(=O)C(C)(C)C)/[O-])(C)C.CC(/C(=C/C(=O)C(C)(C)C)/[O-])(C)C.CC(/C(=C/C(=O)C(C)(C)C)/[O-])(C)C.[Yb+3]
2. 3D Conformer
3. Properties
3.1 Density
1.273±0.06 g/cm3(Predicted)
3.2 Melting Point
165-168℃
3.3 Vapour
0.287mmHg at 25°C
4. Safety and Handling
4.1 Safety Statements
S24/25
5. 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

6. Computational chemical data
  • Molecular Weight:722.867g/mol
  • Molecular Formula:C8H6F2O
  • Compound Is Canonicalized:True
  • Exact Mass:723.354
  • Monoisotopic Mass:723.354
  • Complexity:199
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:120A^2
  • Heavy Atom Count:40
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:3
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:4
  • CACTVS Substructure Key Fingerprint: AAADcfB8OAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADgSAgAACAAAAAACI AKBSAAAAAAAgIAAACAEAAEgAAAAAAAAAAAAAgAAIAQIAAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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