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216485-86-8 molecular structure
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(3-methylphenyl)boronic acid; acetaldehyde

ChemBase ID: 298306
Molecular Formular: C9H13BO3
Molecular Mass: 180.00872
Monoisotopic Mass: 180.09577468
SMILES and InChIs

SMILES:
B(c1cccc(c1)C)(O)O.CC=O
Canonical SMILES:
Cc1cccc(c1)B(O)O.CC=O
InChI:
InChI=1S/C7H9BO2.C2H4O/c1-6-3-2-4-7(5-6)8(9)10;1-2-3/h2-5,9-10H,1H3;2H,1H3
InChIKey:
QZVQIBSVEAICMW-UHFFFAOYSA-N

Cite this record

CBID:298306 http://www.chembase.cn/molecule-298306.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-methylphenyl)boronic acid; acetaldehyde
IUPAC Traditional name
3-methylphenylboronic acid; acetaldehyde
Synonyms
3-Isopropoxybenzeneboronic acid
3-异丙氧基苯硼酸
CAS Number
216485-86-8
MDL Number
MFCD03701512
PubChem SID
180683837
PubChem CID
73995472

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 73995472 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.776138  H Acceptors
H Donor LogD (pH = 5.5) 2.1067715 
LogD (pH = 7.4) 2.0892034  Log P 2.107 
Molar Refractivity 35.6447 cm3 Polarizability 15.298083 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
76-81°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
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
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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