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870774-25-7 molecular structure
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[4-(naphthalen-1-yl)phenyl]boronic acid

ChemBase ID: 69669
Molecular Formular: C16H13BO2
Molecular Mass: 248.08422
Monoisotopic Mass: 248.10086006
SMILES and InChIs

SMILES:
c1(ccc(cc1)c1cccc2ccccc12)B(O)O
Canonical SMILES:
OB(c1ccc(cc1)c1cccc2c1cccc2)O
InChI:
InChI=1S/C16H13BO2/c18-17(19)14-10-8-13(9-11-14)16-7-3-5-12-4-1-2-6-15(12)16/h1-11,18-19H
InChIKey:
BQHVXFQXTOIMQM-UHFFFAOYSA-N

Cite this record

CBID:69669 http://www.chembase.cn/molecule-69669.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(naphthalen-1-yl)phenyl]boronic acid
IUPAC Traditional name
4-(naphthalen-1-yl)phenylboronic acid
Synonyms
1-(4-Boronophenyl)naphthalene
4-(Naphth-1-yl)benzeneboronic acid
4-(Naphthalen-1-yl)phenylboronic acid
4-(1-Naphthyl)phenylboronic acid
4-(1-Naphthyl)benzeneboronic acid
4-(1-萘基)苯硼酸
CAS Number
870774-25-7
MDL Number
MFCD08669639
PubChem SID
162035395
PubChem CID
44119399

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.745694  H Acceptors
H Donor LogD (pH = 5.5) 4.3261547 
LogD (pH = 7.4) 4.3073387  Log P 4.3264 
Molar Refractivity 72.1899 cm3 Polarizability 32.218784 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold/Store under Argon expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
false expand Show data source
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
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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