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480424-51-9 molecular structure
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(2-butoxy-3-formyl-5-methylphenyl)boronic acid

ChemBase ID: 151676
Molecular Formular: C12H17BO4
Molecular Mass: 236.07198
Monoisotopic Mass: 236.12198942
SMILES and InChIs

SMILES:
B(c1cc(cc(c1OCCCC)C=O)C)(O)O
Canonical SMILES:
CCCCOc1c(C=O)cc(cc1B(O)O)C
InChI:
InChI=1S/C12H17BO4/c1-3-4-5-17-12-10(8-14)6-9(2)7-11(12)13(15)16/h6-8,15-16H,3-5H2,1-2H3
InChIKey:
FADIVFIMGQEBIO-UHFFFAOYSA-N

Cite this record

CBID:151676 http://www.chembase.cn/molecule-151676.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-butoxy-3-formyl-5-methylphenyl)boronic acid
IUPAC Traditional name
2-butoxy-3-formyl-5-methylphenylboronic acid
Synonyms
2-Butoxy-3-formyl-5-methylphenylboronic acid
2-丁氧基-3-甲酰基-5-甲基苯基硼酸
CAS Number
480424-51-9
MDL Number
MFCD08276747
PubChem SID
162245826
24880359
PubChem CID
16217233

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
567299 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217233 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.331177  H Acceptors
H Donor LogD (pH = 5.5) 2.7365632 
LogD (pH = 7.4) 2.689321  Log P 2.7372 
Molar Refractivity 62.5655 cm3 Polarizability 25.240974 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
77-82 °C 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
Purity
≥95% expand Show data source
Linear Formula
C6H2OCH2CH2CH2CH3COHCH3B(OH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 567299 external link
Other Notes
Contains varying amounts of anhydride
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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