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156642-03-4 molecular structure
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[4-(4-methoxyphenyl)phenyl]boronic acid

ChemBase ID: 91491
Molecular Formular: C13H13BO3
Molecular Mass: 228.05152
Monoisotopic Mass: 228.09577468
SMILES and InChIs

SMILES:
B(c1ccc(cc1)c1ccc(cc1)OC)(O)O
Canonical SMILES:
COc1ccc(cc1)c1ccc(cc1)B(O)O
InChI:
InChI=1S/C13H13BO3/c1-17-13-8-4-11(5-9-13)10-2-6-12(7-3-10)14(15)16/h2-9,15-16H,1H3
InChIKey:
VIHQQLWZRRVBNE-UHFFFAOYSA-N

Cite this record

CBID:91491 http://www.chembase.cn/molecule-91491.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(4-methoxyphenyl)phenyl]boronic acid
IUPAC Traditional name
4-(4-methoxyphenyl)phenylboronic acid
Synonyms
4'-Methoxybiphenyl-4-boronic acid
4-(4-Methoxyphenyl)benzeneboronic acid
4'-METHOXY-4-BIPHENYLBORONIC ACID
(4'-Methoxy-[1,1'-biphenyl]-4-yl)boronic acid
CAS Number
156642-03-4
MDL Number
MFCD04039030
PubChem SID
162078190
PubChem CID
4197354

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.767875  H Acceptors
H Donor LogD (pH = 5.5) 3.071267 
LogD (pH = 7.4) 3.0533683  Log P 3.0715 
Molar Refractivity 62.2029 cm3 Polarizability 27.03806 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
209-211°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
96% 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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