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762287-57-0 molecular structure
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(4-chloro-2-methoxyphenyl)boronic acid

ChemBase ID: 76491
Molecular Formular: C7H8BClO3
Molecular Mass: 186.40062
Monoisotopic Mass: 186.0255022
SMILES and InChIs

SMILES:
B(c1ccc(cc1OC)Cl)(O)O
Canonical SMILES:
COc1cc(Cl)ccc1B(O)O
InChI:
InChI=1S/C7H8BClO3/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4,10-11H,1H3
InChIKey:
NZRRMTBNTSBIFH-UHFFFAOYSA-N

Cite this record

CBID:76491 http://www.chembase.cn/molecule-76491.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-chloro-2-methoxyphenyl)boronic acid
IUPAC Traditional name
4-chloro-2-methoxyphenylboronic acid
Synonyms
4-Chloro-2-methoxyphenylboronic acid
4-Chloro-2-methoxybenzeneboronic acid
4-CHLORO-2-METHOXYPHENYLBORONIC ACID
4-Chloro-2-methoxybenzeneboronic acid
4-氯-2-甲氧基苯硼酸
CAS Number
762287-57-0
MDL Number
MFCD02684317
PubChem SID
162041395
PubChem CID
3858606

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3858606 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.40031  H Acceptors
H Donor LogD (pH = 5.5) 1.904557 
LogD (pH = 7.4) 1.8639456  Log P 1.9051 
Molar Refractivity 41.8715 cm3 Polarizability 17.969114 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
128-134°C expand Show data source
128-134°C expand Show data source
Storage Warning
Irritant/Store under Argon/Keep Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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