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MFCD06801662 molecular structure
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2-[2-(bromomethyl)phenyl]-1,3,2-dioxaborinane

ChemBase ID: 91482
Molecular Formular: C10H12BBrO2
Molecular Mass: 254.91608
Monoisotopic Mass: 254.01137202
SMILES and InChIs

SMILES:
O1CCCOB1c1ccccc1CBr
Canonical SMILES:
BrCc1ccccc1B1OCCCO1
InChI:
InChI=1S/C10H12BBrO2/c12-8-9-4-1-2-5-10(9)11-13-6-3-7-14-11/h1-2,4-5H,3,6-8H2
InChIKey:
WMKRKJLHGIYASB-UHFFFAOYSA-N

Cite this record

CBID:91482 http://www.chembase.cn/molecule-91482.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-(bromomethyl)phenyl]-1,3,2-dioxaborinane
IUPAC Traditional name
2-[2-(bromomethyl)phenyl]-1,3,2-dioxaborinane
Synonyms
1,3-Dioxa-2-(2-bromomethylphenyl)-borinane
MDL Number
MFCD06801662
PubChem SID
162078181
PubChem CID
4198002

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 4198002 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6446  LogD (pH = 7.4) 3.6446 
Log P 3.6446  Molar Refractivity 55.3149 cm3
Polarizability 22.98031 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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