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1287221-37-7 molecular structure
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2-(3-iodophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

ChemBase ID: 141039
Molecular Formular: C11H11BINO4
Molecular Mass: 358.92481
Monoisotopic Mass: 358.98258624
SMILES and InChIs

SMILES:
B1(OC(=O)CN(CC(=O)O1)C)c1cccc(c1)I
Canonical SMILES:
CN1CC(=O)OB(OC(=O)C1)c1cccc(c1)I
InChI:
InChI=1S/C11H11BINO4/c1-14-6-10(15)17-12(18-11(16)7-14)8-3-2-4-9(13)5-8/h2-5H,6-7H2,1H3
InChIKey:
GEXCTPQCJMYLNP-UHFFFAOYSA-N

Cite this record

CBID:141039 http://www.chembase.cn/molecule-141039.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-iodophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
IUPAC Traditional name
2-(3-iodophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
Synonyms
2-(3-Iodophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
3-Iodophenylboronic acid MIDA ester
2-(3-碘苯基)-6-甲基-1,3,6,2-二氧氮杂硼烷-4,8-二酮
3-碘苯硼酸 MIDA 酯
CAS Number
1287221-37-7
MDL Number
MFCD11215225
PubChem SID
162235275
PubChem CID
71310558

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
698156 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310558 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.160317  LogD (pH = 7.4) 3.1656318 
Log P 3.1657  Molar Refractivity 69.1389 cm3
Polarizability 29.082485 Å3 Polar Surface Area 55.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
256-260 °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)
C11H11BINO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 698156 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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