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913836-10-9 molecular structure
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3-(dihydroxyboranyl)-2-methoxybenzoic acid

ChemBase ID: 87950
Molecular Formular: C8H9BO5
Molecular Mass: 195.96506
Monoisotopic Mass: 196.05430379
SMILES and InChIs

SMILES:
B(c1cccc(c1OC)C(=O)O)(O)O
Canonical SMILES:
COc1c(cccc1C(=O)O)B(O)O
InChI:
InChI=1S/C8H9BO5/c1-14-7-5(8(10)11)3-2-4-6(7)9(12)13/h2-4,12-13H,1H3,(H,10,11)
InChIKey:
QUWLFFYGKXZCER-UHFFFAOYSA-N

Cite this record

CBID:87950 http://www.chembase.cn/molecule-87950.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(dihydroxyboranyl)-2-methoxybenzoic acid
IUPAC Traditional name
3-(dihydroxyboranyl)-2-methoxybenzoic acid
Synonyms
3-Borono-2-methoxybenzoic acid
3-Carboxy-2-methoxybenzeneboronic acid 98%
3-Carboxy-2-methoxyphenylboronic acid
3-Carboxy-2-methoxybenzeneboronic acid
3-羧基-2-甲氧基苯硼酸
CAS Number
913836-10-9
MDL Number
MFCD09027237
PubChem SID
162074990
PubChem CID
44119386

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119386 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.630475  H Acceptors
H Donor LogD (pH = 5.5) -0.96619564 
LogD (pH = 7.4) -2.5574152  Log P 0.903 
Molar Refractivity 44.3229 cm3 Polarizability 18.462152 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
152-155°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 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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