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1272412-67-5 molecular structure
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{2-chloro-5-[(1E)-(hydroxyimino)methyl]phenyl}boronic acid

ChemBase ID: 65332
Molecular Formular: C7H7BClNO3
Molecular Mass: 199.39938
Monoisotopic Mass: 199.02075117
SMILES and InChIs

SMILES:
c1(cc(c(cc1)Cl)B(O)O)/C=N/O
Canonical SMILES:
O/N=C/c1ccc(c(c1)B(O)O)Cl
InChI:
InChI=1S/C7H7BClNO3/c9-7-2-1-5(4-10-13)3-6(7)8(11)12/h1-4,11-13H/b10-4+
InChIKey:
NRFCKPJWQMVWJW-ONNFQVAWSA-N

Cite this record

CBID:65332 http://www.chembase.cn/molecule-65332.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{2-chloro-5-[(1E)-(hydroxyimino)methyl]phenyl}boronic acid
IUPAC Traditional name
2-chloro-5-[(1E)-(hydroxyimino)methyl]phenylboronic acid
Synonyms
2-Chloro-5-(hydroxyiminomethyl)phenylboronic acid
CAS Number
1272412-67-5
MDL Number
MFCD18782889
PubChem SID
162031071
PubChem CID
66521761

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
070668 external link Add to cart Please log in.
Data Source Data ID
PubChem 66521761 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.0049543  H Acceptors
H Donor LogD (pH = 5.5) 1.781268 
LogD (pH = 7.4) 1.2319036  Log P 1.7946 
Molar Refractivity 45.814 cm3 Polarizability 18.723145 Å3
Polar Surface Area 73.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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