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849052-18-2 molecular structure
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{3-bromo-2-[(4-chlorophenyl)methoxy]-5-methylphenyl}boronic acid

ChemBase ID: 142281
Molecular Formular: C14H13BBrClO3
Molecular Mass: 355.41922
Monoisotopic Mass: 353.98296436
SMILES and InChIs

SMILES:
B(c1cc(cc(c1OCc1ccc(cc1)Cl)Br)C)(O)O
Canonical SMILES:
Clc1ccc(cc1)COc1c(Br)cc(cc1B(O)O)C
InChI:
InChI=1S/C14H13BBrClO3/c1-9-6-12(15(18)19)14(13(16)7-9)20-8-10-2-4-11(17)5-3-10/h2-7,18-19H,8H2,1H3
InChIKey:
DKUPKFVGBUWCOP-UHFFFAOYSA-N

Cite this record

CBID:142281 http://www.chembase.cn/molecule-142281.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{3-bromo-2-[(4-chlorophenyl)methoxy]-5-methylphenyl}boronic acid
IUPAC Traditional name
3-bromo-2-[(4-chlorophenyl)methoxy]-5-methylphenylboronic acid
Synonyms
3-BROMO-2-(4'-CHLOROBENZYLOXY)-5-METHYLPHENYLBORONIC ACID
(3-Bromo-2-((4-chlorobenzyl)oxy)-5-methylphenyl)boronic acid
3-Bromo-2-(4′-chlorobenzyloxy)-5-methylphenylboronic acid
3-溴-2-(4′-氯苄氧基)-5-甲基苯基硼酸
CAS Number
849052-18-2
MDL Number
MFCD06411365
PubChem SID
24883381
162236511
PubChem CID
16217820

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16217820 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.35251  H Acceptors
H Donor LogD (pH = 5.5) 4.940094 
LogD (pH = 7.4) 4.8950005  Log P 4.9407 
Molar Refractivity 79.1481 cm3 Polarizability 32.07933 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
120-125 °C(lit.) expand Show data source
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-H413 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
95+% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C14H13BBrClO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 645508 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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