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849052-16-0 molecular structure
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{3-bromo-2-[(3-bromophenyl)methoxy]-5-methylphenyl}boronic acid

ChemBase ID: 142283
Molecular Formular: C14H13BBr2O3
Molecular Mass: 399.87022
Monoisotopic Mass: 397.93244868
SMILES and InChIs

SMILES:
B(c1cc(cc(c1OCc1cccc(c1)Br)Br)C)(O)O
Canonical SMILES:
Brc1cccc(c1)COc1c(Br)cc(cc1B(O)O)C
InChI:
InChI=1S/C14H13BBr2O3/c1-9-5-12(15(18)19)14(13(17)6-9)20-8-10-3-2-4-11(16)7-10/h2-7,18-19H,8H2,1H3
InChIKey:
VWXCNKUTFMOYDY-UHFFFAOYSA-N

Cite this record

CBID:142283 http://www.chembase.cn/molecule-142283.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{3-bromo-2-[(3-bromophenyl)methoxy]-5-methylphenyl}boronic acid
IUPAC Traditional name
3-bromo-2-[(3-bromophenyl)methoxy]-5-methylphenylboronic acid
Synonyms
3-BROMO-2-(3'-BROMOBENZYLOXY)-5-METHYLPHENYLBORONIC ACID
(3-Bromo-2-((3-bromobenzyl)oxy)-5-methylphenyl)boronic acid
3-Bromo-2-(3′-bromobenzyloxy)-5-methylphenylboronic acid
3-溴-2-(3′-溴苄氧基)-5-甲基苯基硼酸
CAS Number
849052-16-0
MDL Number
MFCD06411363
PubChem SID
162236513
24882688
PubChem CID
16217696

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16217696 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.3525095  H Acceptors
H Donor LogD (pH = 5.5) 5.213894 
LogD (pH = 7.4) 5.1688004  Log P 5.2145 
Molar Refractivity 81.9661 cm3 Polarizability 33.078667 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
109-113 °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)
C14H13BBr2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 645478 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

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