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4-tert-Butylphenylmagnesium bromide solution - 0.5 M in THF, high purity , CAS No.63488-10-8
Basic Description
Synonyms
magnesium;tert-butylbenzene;bromide | YECFWFOEQLAVNH-UHFFFAOYSA-M | (4-tert-butylphenyl)magnesium bromide | 4-tert.-butylphenylmagnesium bromide | 4-tert-butylphenyhnagnesium bromide | 4-t-butylphenylmagnesium bromide | Magnesium, bromo[4-(1,1-dimethyleth
Specifications & Purity
0.5 M in THF
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Phenylpropanes
Intermediate Tree Nodes
Not available
Direct Parent
Phenylpropanes
Alternative Parents
Organic metal halides Organic metal bromide salts Organic bromide salts Hydrocarbon derivatives Organic cations
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Phenylpropane - Organic metal halide - Organic metal bromide salt - Hydrocarbon derivative - Organic bromide salt - Organic salt - Organic cation - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
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
IUPAC Name
magnesium;tert-butylbenzene;bromide
INCHI
InChI=1S/C10H13.BrH.Mg/c1-10(2,3)9-7-5-4-6-8-9;;/h5-8H,1-3H3;1H;/q-1;;+2/p-1
InChIKey
JFWSITPEDQPZNZ-UHFFFAOYSA-M
Smiles
CC(C)(C)C1=CC=[C-]C=C1.[Mg+2].[Br-]
Isomeric SMILES
CC(C)(C)C1=CC=[C-]C=C1.[Mg+2].[Br-]
WGK Germany
3
UN Number
2924
Packing Group
II
Molecular Weight
237.42
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Flash Point(°F)
1.4 °F
Flash Point(°C)
-17 °C
Boil Point(°C)
65-67 °C/760 mmHg
Molecular Weight
237.420 g/mol
XLogP3
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
1
Exact Mass
236.005 Da
Monoisotopic Mass
236.005 Da
Topological Polar Surface Area
0.000 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
190.000
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
3
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B2521629