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957066-07-8 molecular structure
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[2-chloro-4-methoxy-5-(methoxycarbonyl)phenyl]boronic acid

ChemBase ID: 90177
Molecular Formular: C9H10BClO5
Molecular Mass: 244.4367
Monoisotopic Mass: 244.0309815
SMILES and InChIs

SMILES:
B(c1c(cc(c(c1)C(=O)OC)OC)Cl)(O)O
Canonical SMILES:
COC(=O)c1cc(B(O)O)c(cc1OC)Cl
InChI:
InChI=1S/C9H10BClO5/c1-15-8-4-7(11)6(10(13)14)3-5(8)9(12)16-2/h3-4,13-14H,1-2H3
InChIKey:
ZIGSNYKPLGZLDR-UHFFFAOYSA-N

Cite this record

CBID:90177 http://www.chembase.cn/molecule-90177.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-chloro-4-methoxy-5-(methoxycarbonyl)phenyl]boronic acid
IUPAC Traditional name
2-chloro-4-methoxy-5-(methoxycarbonyl)phenylboronic acid
Synonyms
Methyl 5-borono-4-chloro-2-methoxybenzoate
2-Chloro-4-methoxy-5-(methoxycarbonyl)benzeneboronic acid
(2-Chloro-4-methoxy-5-(methoxycarbonyl)phenyl)boronic acid
CAS Number
957066-07-8
MDL Number
MFCD09878324
PubChem SID
162077017
PubChem CID
44119653

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119653 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.380991  H Acceptors
H Donor LogD (pH = 5.5) 2.0521324 
LogD (pH = 7.4) 2.009763  Log P 2.0527 
Molar Refractivity 53.8968 cm3 Polarizability 22.483484 Å3
Polar Surface Area 75.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
135-137°C°C expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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