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730971-32-1 molecular structure
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3-(dihydroxyboranyl)-4-methoxybenzoic acid

ChemBase ID: 87860
Molecular Formular: C8H9BO5
Molecular Mass: 195.96506
Monoisotopic Mass: 196.05430379
SMILES and InChIs

SMILES:
B(c1c(ccc(c1)C(=O)O)OC)(O)O
Canonical SMILES:
COc1ccc(cc1B(O)O)C(=O)O
InChI:
InChI=1S/C8H9BO5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4,12-13H,1H3,(H,10,11)
InChIKey:
UENFRNNKQBQROW-UHFFFAOYSA-N

Cite this record

CBID:87860 http://www.chembase.cn/molecule-87860.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(dihydroxyboranyl)-4-methoxybenzoic acid
IUPAC Traditional name
3-(dihydroxyboranyl)-4-methoxybenzoic acid
Synonyms
3-Borono-4-methoxybenzoic acid
5-Carboxy-2-methoxybenzeneboronic acid 98%
3-BORONO-4-METHOXYBENZOIC ACID
5-Carboxy-2-methoxyphenylboronic acid
5-Carboxy-2-methoxybenzeneboronic acid
5-羧基-2-甲氧基苯硼酸
CAS Number
730971-32-1
MDL Number
MFCD06203261
PubChem SID
162074900
PubChem CID
42614541

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 42614541 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.265004  H Acceptors
H Donor LogD (pH = 5.5) -0.35550874 
LogD (pH = 7.4) -2.1632042  Log P 0.903 
Molar Refractivity 44.3229 cm3 Polarizability 18.459585 Å3
Polar Surface Area 86.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
207-210°C expand Show data source
207-210°C expand Show data source
Storage Warning
Irritant/Keep Cold 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
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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