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183158-33-0 molecular structure
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(1,2-dihydroacenaphthylen-5-yl)boronic acid

ChemBase ID: 151686
Molecular Formular: C12H11BO2
Molecular Mass: 198.02554
Monoisotopic Mass: 198.08520999
SMILES and InChIs

SMILES:
B(c1ccc2c3c1cccc3CC2)(O)O
Canonical SMILES:
OB(c1ccc2c3c1cccc3CC2)O
InChI:
InChI=1S/C12H11BO2/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7,14-15H,4-5H2
InChIKey:
RBYUCFIZMNKDGX-UHFFFAOYSA-N

Cite this record

CBID:151686 http://www.chembase.cn/molecule-151686.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1,2-dihydroacenaphthylen-5-yl)boronic acid
IUPAC Traditional name
1,2-dihydroacenaphthylen-5-ylboronic acid
Synonyms
Acenaphthene-5-boronic acid
苊-5-硼酸
CAS Number
183158-33-0
MDL Number
MFCD00448048
PubChem SID
162245836
24880367
PubChem CID
3573835

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
567477 external link Add to cart Please log in.
Data Source Data ID
PubChem 3573835 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.697517  H Acceptors
H Donor LogD (pH = 5.5) 3.072126 
LogD (pH = 7.4) 3.0511563  Log P 3.0724 
Molar Refractivity 55.3339 cm3 Polarizability 23.89527 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
270 °C(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
Linear Formula
C12H9B(OH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 567477 external link
Other Notes
Contains varying amounts of anhydride
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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