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374538-00-8 molecular structure
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2-(3-bromophenyl)-6-methyl-1,3,6,2-dioxazaborocane

ChemBase ID: 302511
Molecular Formular: C11H15BBrNO2
Molecular Mass: 283.9573
Monoisotopic Mass: 283.03792113
SMILES and InChIs

SMILES:
B1(OCCN(CCO1)C)c1cccc(c1)Br
Canonical SMILES:
CN1CCOB(OCC1)c1cccc(c1)Br
InChI:
InChI=1S/C11H15BBrNO2/c1-14-5-7-15-12(16-8-6-14)10-3-2-4-11(13)9-10/h2-4,9H,5-8H2,1H3
InChIKey:
CYGPBFLFZQMUBN-UHFFFAOYSA-N

Cite this record

CBID:302511 http://www.chembase.cn/molecule-302511.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-bromophenyl)-6-methyl-1,3,6,2-dioxazaborocane
IUPAC Traditional name
2-(3-bromophenyl)-6-methyl-1,3,6,2-dioxazaborocane
Synonyms
3-Bromobenzeneboronic acid N-methyldiethanolamine ester
3-溴苯硼酸 N-甲基二氨基乙醇酯
CAS Number
374538-00-8
EC Number
000-000-0
MDL Number
MFCD02093962

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8367872  LogD (pH = 7.4) 3.4118018 
Log P 3.6887  Molar Refractivity 63.241 cm3
Polarizability 26.42686 Å3 Polar Surface Area 21.7 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
128-129°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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