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849052-23-9 molecular structure
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{3-bromo-2-[(4-chlorophenyl)methoxy]phenyl}boronic acid

ChemBase ID: 142275
Molecular Formular: C13H11BBrClO3
Molecular Mass: 341.39264
Monoisotopic Mass: 339.96731429
SMILES and InChIs

SMILES:
B(c1cccc(c1OCc1ccc(cc1)Cl)Br)(O)O
Canonical SMILES:
Clc1ccc(cc1)COc1c(Br)cccc1B(O)O
InChI:
InChI=1S/C13H11BBrClO3/c15-12-3-1-2-11(14(17)18)13(12)19-8-9-4-6-10(16)7-5-9/h1-7,17-18H,8H2
InChIKey:
KBWXXELCTOFTRW-UHFFFAOYSA-N

Cite this record

CBID:142275 http://www.chembase.cn/molecule-142275.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{3-bromo-2-[(4-chlorophenyl)methoxy]phenyl}boronic acid
IUPAC Traditional name
3-bromo-2-[(4-chlorophenyl)methoxy]phenylboronic acid
Synonyms
3-Bromo-2-(4′-chlorobenzyloxy)phenylboronic acid
(3-Bromo-2-((4-chlorobenzyl)oxy)phenyl)boronic acid
3-BROMO-2-(4'-CHLOROBENZYLOXY)PHENYLBORONIC ACID
3-溴-2-(4′-氯苄氧基)-苯基硼酸
CAS Number
849052-23-9
MDL Number
MFCD06411373
PubChem SID
162236505
24883404
PubChem CID
16217832

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16217832 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.338895  H Acceptors
H Donor LogD (pH = 5.5) 4.4728746 
LogD (pH = 7.4) 4.4264207  Log P 4.4735 
Molar Refractivity 74.1069 cm3 Polarizability 30.33059 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
104-109 °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)
C13H11BBrClO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 645842 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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