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246023-54-1 molecular structure
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(4-methoxy-2,5-dimethylphenyl)boronic acid

ChemBase ID: 32606
Molecular Formular: C9H13BO3
Molecular Mass: 180.00872
Monoisotopic Mass: 180.09577468
SMILES and InChIs

SMILES:
c1(c(cc(c(c1)C)OC)C)B(O)O
Canonical SMILES:
COc1cc(C)c(cc1C)B(O)O
InChI:
InChI=1S/C9H13BO3/c1-6-5-9(13-3)7(2)4-8(6)10(11)12/h4-5,11-12H,1-3H3
InChIKey:
IUUWNGBWUJVQCF-UHFFFAOYSA-N

Cite this record

CBID:32606 http://www.chembase.cn/molecule-32606.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-methoxy-2,5-dimethylphenyl)boronic acid
IUPAC Traditional name
4-methoxy-2,5-dimethylphenylboronic acid
Synonyms
2,5-Dimethyl-4-methoxyphenylboronic acid
4-Borono-2,5-dimethylanisole
2,5-Dimethyl-4-methoxybenzeneboronic acid 96%
(4-methoxy-2,5-dimethylphenyl)boronic acid
CAS Number
246023-54-1
MDL Number
MFCD06801676
PubChem SID
160995913
PubChem CID
5233015

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.964899  H Acceptors
H Donor LogD (pH = 5.5) 2.321352 
LogD (pH = 7.4) 2.3098938  Log P 2.3215 
Molar Refractivity 47.1491 cm3 Polarizability 19.579124 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
187-190°C expand Show data source
229 - 231°C expand Show data source
Hydrophobicity(logP)
2.512 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold/Store under Argon expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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