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37737-62-5 molecular structure
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2H-1,3,2-benzodioxaborol-2-ol

ChemBase ID: 136746
Molecular Formular: C6H5BO3
Molecular Mass: 135.9131
Monoisotopic Mass: 136.03317442
SMILES and InChIs

SMILES:
B1(Oc2ccccc2O1)O
Canonical SMILES:
OB1Oc2c(O1)cccc2
InChI:
InChI=1S/C6H5BO3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4,8H
InChIKey:
OOFDANOLKKSIGY-UHFFFAOYSA-N

Cite this record

CBID:136746 http://www.chembase.cn/molecule-136746.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2H-1,3,2-benzodioxaborol-2-ol
IUPAC Traditional name
1,3,2-benzodioxaborol-2-ol
Synonyms
o-Phenylene borate
o-亚苯基硼酸盐
CAS Number
37737-62-5
MDL Number
MFCD01330904
PubChem SID
162231016
24879387
PubChem CID
585956

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
554278 external link Add to cart Please log in.
Data Source Data ID
PubChem 585956 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -14.765576  H Acceptors
H Donor LogD (pH = 5.5) -1.055573 
LogD (pH = 7.4) -1.0555997  Log P 1.2082 
Molar Refractivity 53.5348 cm3 Polarizability 14.224614 Å3
Polar Surface Area 46.51 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
102-109 °C(lit.) expand Show data source
Boiling Point
170 °C/0.03 mmHg(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 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
Linear Formula
C6H4(OBO2C6H4)2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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