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126747-13-5 molecular structure
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4-(1,3,2-dioxaborinan-2-yl)benzoic acid

ChemBase ID: 77155
Molecular Formular: C10H11BO4
Molecular Mass: 206.00294
Monoisotopic Mass: 206.07503923
SMILES and InChIs

SMILES:
O1CCCOB1c1ccc(cc1)C(=O)O
Canonical SMILES:
OC(=O)c1ccc(cc1)B1OCCCO1
InChI:
InChI=1S/C10H11BO4/c12-10(13)8-2-4-9(5-3-8)11-14-6-1-7-15-11/h2-5H,1,6-7H2,(H,12,13)
InChIKey:
YYTULIYDVGLPGK-UHFFFAOYSA-N

Cite this record

CBID:77155 http://www.chembase.cn/molecule-77155.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1,3,2-dioxaborinan-2-yl)benzoic acid
IUPAC Traditional name
4-(1,3,2-dioxaborinan-2-yl)benzoic acid
Synonyms
4-(1,2,3-Dioxaborinan-2-yl)benzoic acid
CAS Number
126747-13-5
MDL Number
MFCD06203595
PubChem SID
162042029
PubChem CID
14527865

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR14165 external link Add to cart Please log in.
Data Source Data ID
PubChem 14527865 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.576195  H Acceptors
H Donor LogD (pH = 5.5) 0.56438017 
LogD (pH = 7.4) -0.95979553  Log P 2.4858 
Molar Refractivity 49.7207 cm3 Polarizability 20.821726 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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