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819050-89-0 molecular structure
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bis(3-[3-(2-carboxy-2,2-dimethylethyl)phenyl]-2,2-dimethylpropanoic acid); dirhodium

ChemBase ID: 139819
Molecular Formular: C32H44O8Rh2
Molecular Mass: 762.49796
Monoisotopic Mass: 762.11462637
SMILES and InChIs

SMILES:
CC(C)(Cc1cccc(c1)CC(C)(C)C(=O)O)C(=O)O.CC(C)(Cc1cccc(c1)CC(C)(C)C(=O)O)C(=O)O.[Rh][Rh]
Canonical SMILES:
OC(=O)C(Cc1cccc(c1)CC(C(=O)O)(C)C)(C)C.OC(=O)C(Cc1cccc(c1)CC(C(=O)O)(C)C)(C)C.[Rh][Rh]
InChI:
InChI=1S/2C16H22O4.2Rh/c2*1-15(2,13(17)18)9-11-6-5-7-12(8-11)10-16(3,4)14(19)20;;/h2*5-8H,9-10H2,1-4H3,(H,17,18)(H,19,20);;
InChIKey:
OBMUTUNJWNQIAJ-UHFFFAOYSA-N

Cite this record

CBID:139819 http://www.chembase.cn/molecule-139819.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(3-[3-(2-carboxy-2,2-dimethylethyl)phenyl]-2,2-dimethylpropanoic acid); dirhodium
IUPAC Traditional name
bis(3-[3-(2-carboxy-2,2-dimethylethyl)phenyl]-2,2-dimethylpropanoic acid); dirhodium
Synonyms
Rh2(esp)2
Bis[rhodium(α,α,α′,α′-tetramethyl-1,3-benzenedipropionic acid)]
双[(α,α,α′,α′-四甲基-1,3-苯二丙酸)铑]
CAS Number
819050-89-0
MDL Number
MFCD08457636
PubChem SID
162234067
24884595
PubChem CID
16218143

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
662623 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218143 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.313037  LogD (pH = 7.4) -1.1944817 
Log P 4.3358808  Molar Refractivity 76.0262 cm3
Polarizability 29.771084 Å3 Polar Surface Area 74.6 Å2
Rotatable Bonds 12  Lipinski's Rule of Five false 
Acid pKa 4.1630015 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
96% expand Show data source
Empirical Formula (Hill Notation)
C32H40O8Rh2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 662623 external link
Application
Catalyst for an efficient intermolecular amination of tertiary, benzylic C-H bonds.1
Rh2(esp)2: An Exceptionally Efficient and Selective Catalyst for C-H Amination
Packaging
100, 500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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