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131534-65-1 molecular structure
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3-(1,3,2-dioxaborinan-2-yl)pyridine

ChemBase ID: 91512
Molecular Formular: C8H10BNO2
Molecular Mass: 162.9815
Monoisotopic Mass: 163.08045897
SMILES and InChIs

SMILES:
B1(c2cccnc2)OCCCO1
Canonical SMILES:
C1COB(OC1)c1cccnc1
InChI:
InChI=1S/C8H10BNO2/c1-3-8(7-10-4-1)9-11-5-2-6-12-9/h1,3-4,7H,2,5-6H2
InChIKey:
ZUUZNOFTKGDLLN-UHFFFAOYSA-N

Cite this record

CBID:91512 http://www.chembase.cn/molecule-91512.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1,3,2-dioxaborinan-2-yl)pyridine
IUPAC Traditional name
3-(1,3,2-dioxaborinan-2-yl)pyridine
Synonyms
2-(Pyridin-3-yl)-1,3,2-dioxaborinane
3-(1,3,2-Dioxaborinan-2-yl)pyridine
Pyridine-3-boronic acid, propane-1,3-diol ester
2-(3-Pyridyl)-1,3,2-dioxaborinane
Pyridine-3-boronic acid 1,3-propanediol ester
1,3-propanediol cyclic ester
3-[1,3,2]Dioxaborinan-2-yl-pyridine
3-Pyridineboronic acid glycol ester
3-Pyridyl trimethylene borate
Pyridine-3-boronic acid
3-Pyridineboronic acid 1,3-propanediol ester
吡啶-3-硼酸1,3-丙二醇酯
1,3-丙二醇环酯
3-[1,3,2]-二氧杂硼烷-2-基-吡啶
3-吡啶基三亚甲基硼酸酯
3-吡啶硼酸乙二醇酯
吡啶-3-硼酸
吡啶-3-硼酸 1,3-丙二醇酯
CAS Number
131534-65-1
EC Number
000-000-0
MDL Number
MFCD01075749
Beilstein Number
6138748
PubChem SID
24882430
162078211
PubChem CID
4198005

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4198005 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6491634  LogD (pH = 7.4) 1.6578875 
Log P 1.658  Molar Refractivity 40.3076 cm3
Polarizability 17.575993 Å3 Polar Surface Area 31.35 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
100-104°C expand Show data source
100-104°C expand Show data source
95-99 °C(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 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
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
98+% expand Show data source
Empirical Formula (Hill Notation)
C8H10BNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 631566 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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