2,2-Bis(4-methylphenyl)hexafluoropropane - ≥98% , CAS No.1095-77-8

CAS: 1095-77-8 Cat. No.: B152461 Molecular Weight: 332.29 EC Number: 600-921-3

GRADE & PURITY ≥98%

Synonyms

1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene | 1,1'-(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)bis(4-methylbenzene) | MFCD00042597 | SY050435 | 4,4 inverted exclamation mark -(Perfluoropropane-2,2-diyl)bis(methylbenzene) | Benzene

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1-[1, 1, 1, 3, 3, 3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene | 1, 1'-(1, 1, 1, 3, 3, 3-hexafluoropropane-2, 2-diyl)bis(4-methylbenzene) | MFCD00042597 | SY050435 | 4, 4 inverted exclamation mark -(Perfluoropropane-2, 2-diyl)bis(methylbenzene) | Benzene

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488190788
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190788
• Canonical Smiles: CC1=CC=C(C=C1)C(C2=CC=C(C=C2)C)(C(F)(F)F)C(F)(F)F
• IUPAC Name: 1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene
• InChIKey: OWEIAGSMFHSSES-UHFFFAOYSA-N
• INCHI: 1S/C17H14F6/c1-11-3-7-13(8-4-11)15(16(18,19)20,17(21,22)23)14-9-5-12(2)6-10-14/h3-10H,1-2H3
• Isomeric SMILES: CC1=CC=C(C=C1)C(C2=CC=C(C=C2)C)(C(F)(F)F)C(F)(F)F
• Molecular Weight: 332.29
• Reaxy-Rn: 2001196
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2001196&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Sesquiterpenoids
• Alternative Parents: Diphenylmethanes Toluenes Organofluorides Hydrofluorocarbons Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bisabolane sesquiterpenoid - Sesquiterpenoid - Diphenylmethane - Toluene - Benzenoid - Monocyclic benzene moiety - Hydrofluorocarbon - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Boil Point(°C): 112°C/1.7mmHg(lit.)
• Melt Point(°C): 83 °C
• Molecular Weight: 332.280 g/mol
• XLogP3: 6.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 332.1 Da
• Monoisotopic Mass: 332.1 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 343.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1