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1104636-71-6 molecular structure
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2-(3-methoxyphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

ChemBase ID: 141364
Molecular Formular: C12H14BNO5
Molecular Mass: 263.05426
Monoisotopic Mass: 263.09650295
SMILES and InChIs

SMILES:
B1(OC(=O)CN(CC(=O)O1)C)c1cccc(c1)OC
Canonical SMILES:
COc1cccc(c1)B1OC(=O)CN(CC(=O)O1)C
InChI:
InChI=1S/C12H14BNO5/c1-14-7-11(15)18-13(19-12(16)8-14)9-4-3-5-10(6-9)17-2/h3-6H,7-8H2,1-2H3
InChIKey:
BIXVKIPQNJRPKQ-UHFFFAOYSA-N

Cite this record

CBID:141364 http://www.chembase.cn/molecule-141364.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-methoxyphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
IUPAC Traditional name
2-(3-methoxyphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
Synonyms
3-Methoxyphenylboronic acid MIDA ester
3-甲氧基苯硼酸甲基亚氨基二乙酸酯
CAS Number
1104636-71-6
MDL Number
MFCD11215227
PubChem SID
162235598
PubChem CID
53360307

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
699160 external link Add to cart Please log in.
Data Source Data ID
PubChem 53360307 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.916942  LogD (pH = 7.4) 1.9223309 
Log P 1.9224  Molar Refractivity 62.2396 cm3
Polarizability 26.386003 Å3 Polar Surface Area 65.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
201-207 °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
97% expand Show data source
Empirical Formula (Hill Notation)
C12H14BNO5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 699160 external link
Packaging
1, 5 g in glass bottle
Application
Suzuki Cross-Coupling with MIDA Boronates

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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