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1072945-85-7 molecular structure
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(5-chloro-2-acetamidophenyl)boronic acid

ChemBase ID: 290812
Molecular Formular: C8H9BClNO3
Molecular Mass: 213.42596
Monoisotopic Mass: 213.03640123
SMILES and InChIs

SMILES:
Clc1ccc(NC(=O)C)c(B(O)O)c1
Canonical SMILES:
CC(=O)Nc1ccc(cc1B(O)O)Cl
InChI:
InChI=1S/C8H9BClNO3/c1-5(12)11-8-3-2-6(10)4-7(8)9(13)14/h2-4,13-14H,1H3,(H,11,12)
InChIKey:
QKZGXHJFDCIMIN-UHFFFAOYSA-N

Cite this record

CBID:290812 http://www.chembase.cn/molecule-290812.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5-chloro-2-acetamidophenyl)boronic acid
IUPAC Traditional name
5-chloro-2-acetamidophenylboronic acid
Synonyms
(2-Acetamido-5-chlorophenyl)boronic acid
CAS Number
1072945-85-7
PubChem SID
180676343
PubChem CID
46739183

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230206 Please log in.
Data Source Data ID
PubChem 46739183 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.390567  H Acceptors
H Donor LogD (pH = 5.5) 1.4827447 
LogD (pH = 7.4) 1.4412564  Log P 1.4833 
Molar Refractivity 50.2713 cm3 Polarizability 20.338757 Å3
Polar Surface Area 69.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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