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377780-80-8 molecular structure
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3-nitro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

ChemBase ID: 74733
Molecular Formular: C13H16BNO6
Molecular Mass: 293.08024
Monoisotopic Mass: 293.10706764
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(cc(c1)B1OC(C(O1)(C)C)(C)C)C(=O)O)[O-]
Canonical SMILES:
OC(=O)c1cc(cc(c1)[N+](=O)[O-])B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C13H16BNO6/c1-12(2)13(3,4)21-14(20-12)9-5-8(11(16)17)6-10(7-9)15(18)19/h5-7H,1-4H3,(H,16,17)
InChIKey:
OYMDMSRXMZRHPB-UHFFFAOYSA-N

Cite this record

CBID:74733 http://www.chembase.cn/molecule-74733.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-nitro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
IUPAC Traditional name
3-nitro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
Synonyms
(3-Carboxy-5-nitrophenyl)boronic acid, pinacol ester
3-Carboxy-5-nitrophenylboronic acid pinacol ester
3-Carboxy-5-nitrobenzeneboronic acid pinacol ester
(3-CARBOXY-5-NITROPHENYL)BORONIC ACID PINACOL ESTER
3-羧基-5-硝基苯硼酸频哪酯
CAS Number
377780-80-8
MDL Number
MFCD03411932
PubChem SID
162039651
PubChem CID
3415168

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3415168 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.358563  H Acceptors
H Donor LogD (pH = 5.5) 1.2376987 
LogD (pH = 7.4) -0.15396328  Log P 3.3699 
Molar Refractivity 69.2898 cm3 Polarizability 28.280375 Å3
Polar Surface Area 98.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
246-250°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
26-37-60 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
97% expand Show data source
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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