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411229-67-9 molecular structure
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[4-(cyclopropylmethoxy)phenyl]boronic acid

ChemBase ID: 91470
Molecular Formular: C10H13BO3
Molecular Mass: 192.01942
Monoisotopic Mass: 192.09577468
SMILES and InChIs

SMILES:
O(c1ccc(cc1)B(O)O)CC1CC1
Canonical SMILES:
OB(c1ccc(cc1)OCC1CC1)O
InChI:
InChI=1S/C10H13BO3/c12-11(13)9-3-5-10(6-4-9)14-7-8-1-2-8/h3-6,8,12-13H,1-2,7H2
InChIKey:
AYJVDOMUBHORKK-UHFFFAOYSA-N

Cite this record

CBID:91470 http://www.chembase.cn/molecule-91470.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(cyclopropylmethoxy)phenyl]boronic acid
IUPAC Traditional name
4-(cyclopropylmethoxy)phenylboronic acid
Synonyms
4-(Cyclopropylmethoxy)benzeneboronic acid
[4-(cyclopropylmethoxy)phenyl]boranediol
CAS Number
411229-67-9
MDL Number
MFCD04039017
PubChem SID
162078169
PubChem CID
4198746

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4198746 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.878954  H Acceptors
H Donor LogD (pH = 5.5) 2.0968196 
LogD (pH = 7.4) 2.0828948  Log P 2.097 
Molar Refractivity 49.0087 cm3 Polarizability 20.84483 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
165 - 167°C expand Show data source
Hydrophobicity(logP)
2.487 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% 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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