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364794-80-9 molecular structure
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4-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}morpholine

ChemBase ID: 77089
Molecular Formular: C17H26BNO3
Molecular Mass: 303.20424
Monoisotopic Mass: 303.2005741
SMILES and InChIs

SMILES:
O1CCN(Cc2cccc(c2)B2OC(C(O2)(C)C)(C)C)CC1
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1cccc(c1)CN1CCOCC1
InChI:
InChI=1S/C17H26BNO3/c1-16(2)17(3,4)22-18(21-16)15-7-5-6-14(12-15)13-19-8-10-20-11-9-19/h5-7,12H,8-11,13H2,1-4H3
InChIKey:
RCGRLLZELIIKDH-UHFFFAOYSA-N

Cite this record

CBID:77089 http://www.chembase.cn/molecule-77089.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}morpholine
IUPAC Traditional name
4-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}morpholine
Synonyms
4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]morpholine
3-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaboran-2-yl)benzyl]morpholine
3-(4-Morpholinomethyl)phenylboronic acid pinacol ester
3-(4-Methylmorpholine)benzeneboronic acid, pinacol ester
3-(Morpholin-4-ylmethyl)benzeneboronic acid, pinacol ester 97%
4-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]morpholine
3-(4-Morpholinylmethyl)benzeneboronic acid pinacol ester 97%
3-[4-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)苄基]吗啉
3-(4-吗啉甲基)苯硼酸频哪醇酯
3-(4-吗啉甲基)苯硼酸频哪酯
CAS Number
364794-80-9
MDL Number
MFCD06797489
PubChem SID
162041963
PubChem CID
2795578

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6388881  LogD (pH = 7.4) 3.4161417 
Log P 3.4447  Molar Refractivity 83.3303 cm3
Polarizability 34.69633 Å3 Polar Surface Area 30.93 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
47-48.5°C expand Show data source
50-53°C expand Show data source
52-56 °C expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Storage Warning
Corrosive 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
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C17H26BNO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 699446 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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