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849062-24-4 molecular structure
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{3-chloro-4-[(3,5-dimethoxyphenyl)methoxy]phenyl}boronic acid

ChemBase ID: 142057
Molecular Formular: C15H16BClO5
Molecular Mass: 322.54854
Monoisotopic Mass: 322.07793169
SMILES and InChIs

SMILES:
B(c1ccc(c(c1)Cl)OCc1cc(cc(c1)OC)OC)(O)O
Canonical SMILES:
COc1cc(COc2ccc(cc2Cl)B(O)O)cc(c1)OC
InChI:
InChI=1S/C15H16BClO5/c1-20-12-5-10(6-13(8-12)21-2)9-22-15-4-3-11(16(18)19)7-14(15)17/h3-8,18-19H,9H2,1-2H3
InChIKey:
ALGYTGHGIFYXPT-UHFFFAOYSA-N

Cite this record

CBID:142057 http://www.chembase.cn/molecule-142057.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{3-chloro-4-[(3,5-dimethoxyphenyl)methoxy]phenyl}boronic acid
IUPAC Traditional name
3-chloro-4-[(3,5-dimethoxyphenyl)methoxy]phenylboronic acid
Synonyms
3-Chloro-4-(3′,5′-dimethoxybenzyloxy)phenylboronic acid
3-CHLORO-4-(3',5'-DIMETHOXYBENZYLOXY)PHENYLBORONIC ACID
3-氯-4-(3′,5′-二甲氧基苄氧基)苯硼酸
CAS Number
849062-24-4
MDL Number
MFCD06411316
PubChem SID
24883033
162236288
PubChem CID
16217767

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16217767 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.783772  H Acceptors
H Donor LogD (pH = 5.5) 3.1760752 
LogD (pH = 7.4) 3.1588073  Log P 3.1763 
Molar Refractivity 79.4105 cm3 Polarizability 32.591 Å3
Polar Surface Area 68.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
185-190 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C15H16BClO5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 639516 external link
Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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