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4-Phenyl-1,3-dioxane - >98.0%(GC), high purity , CAS No.772-00-9
Basic Description
Synonyms
SCHEMBL302063 | 1,3-Dioxane, 4-phenyl- | AI3-05849 | FT-0690466 | InChI=1/C10H12O2/c1-2-4-9(5-3-1)10-6-7-11-8-12-10/h1-5,10H,6-8H | STL318674 | A839002 | NSC 406730 | FT-0619383 | D91917 | EINECS 212-244-7 | NSC406730 | NSC-406730 | P0166 | W-109603 | m-D
Specifications & Purity
≥98%(GC)
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Dioxanes
Subclass
1,3-dioxanes
Intermediate Tree Nodes
Not available
Direct Parent
1,3-dioxanes
Alternative Parents
Benzene and substituted derivatives Oxacyclic compounds Acetals Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Benzenoid - Monocyclic benzene moiety - Meta-dioxane - Oxacycle - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as 1,3-dioxanes. These are organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3.
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.
Names and Identifiers
Pubchem Sid
488186726
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488186726
IUPAC Name
4-phenyl-1,3-dioxane
INCHI
InChI=1S/C10H12O2/c1-2-4-9(5-3-1)10-6-7-11-8-12-10/h1-5,10H,6-8H2
InChIKey
RCJRILMVFLGCJY-UHFFFAOYSA-N
Smiles
C1COCOC1C2=CC=CC=C2
Isomeric SMILES
C1COCOC1C2=CC=CC=C2
PubChem CID
92840
Molecular Weight
164.2
Beilstein
19(3/4)218
Reaxy-Rn
130645
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Refractive Index
1.53
Flash Point(°F)
230°F
Flash Point(°C)
>110°C
Boil Point(°C)
251°C(lit.)
Molecular Weight
164.200 g/mol
XLogP3
1.700
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
1
Exact Mass
164.084 Da
Monoisotopic Mass
164.084 Da
Topological Polar Surface Area
18.500 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
130.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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