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849062-21-1 molecular structure
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{4-[(3-chlorophenyl)methoxy]-3,5-dimethylphenyl}boronic acid

ChemBase ID: 142252
Molecular Formular: C15H16BClO3
Molecular Mass: 290.54974
Monoisotopic Mass: 290.08810245
SMILES and InChIs

SMILES:
B(c1cc(c(c(c1)C)OCc1cccc(c1)Cl)C)(O)O
Canonical SMILES:
Clc1cccc(c1)COc1c(C)cc(cc1C)B(O)O
InChI:
InChI=1S/C15H16BClO3/c1-10-6-13(16(18)19)7-11(2)15(10)20-9-12-4-3-5-14(17)8-12/h3-8,18-19H,9H2,1-2H3
InChIKey:
FSGQMHRYHYNMCX-UHFFFAOYSA-N

Cite this record

CBID:142252 http://www.chembase.cn/molecule-142252.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{4-[(3-chlorophenyl)methoxy]-3,5-dimethylphenyl}boronic acid
IUPAC Traditional name
4-[(3-chlorophenyl)methoxy]-3,5-dimethylphenylboronic acid
Synonyms
4-(3'-CHLOROBENZYLOXY)-3,5-DIMETHYLPHENYLBORONIC ACID
4-(3′-Chlorobenzyloxy)-3,5-dimethylphenylboronic acid
4-(3′-氯苄氧基)-3,5-二甲基苯基硼酸
CAS Number
849062-21-1
MDL Number
MFCD06411362
PubChem SID
24882687
162236482
PubChem CID
16217695

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16217695 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.914911  H Acceptors
H Donor LogD (pH = 5.5) 4.615934 
LogD (pH = 7.4) 4.603099  Log P 4.6161 
Molar Refractivity 76.5665 cm3 Polarizability 31.031593 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C15H16BClO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 645443 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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