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913835-92-4 molecular structure
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{2-chloro-5-[(formyloxy)methyl]phenyl}boronic acid

ChemBase ID: 298312
Molecular Formular: C8H8BClO4
Molecular Mass: 214.41072
Monoisotopic Mass: 214.02041682
SMILES and InChIs

SMILES:
B(c1cc(ccc1Cl)COC=O)(O)O
Canonical SMILES:
O=COCc1ccc(c(c1)B(O)O)Cl
InChI:
InChI=1S/C8H8BClO4/c10-8-2-1-6(4-14-5-11)3-7(8)9(12)13/h1-3,5,12-13H,4H2
InChIKey:
JKYCAWAQNDABDN-UHFFFAOYSA-N

Cite this record

CBID:298312 http://www.chembase.cn/molecule-298312.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{2-chloro-5-[(formyloxy)methyl]phenyl}boronic acid
IUPAC Traditional name
2-chloro-5-[(formyloxy)methyl]phenylboronic acid
Synonyms
Methyl 3-borono-4-chlorobenzoate
2-Chloro-5-(methoxycarbonyl)phenylboronic acid
2-Chloro-5-(methoxycarbonyl)benzeneboronic acid
2-氯-5-(甲氧基羰基)苯硼酸
CAS Number
913835-92-4
MDL Number
MFCD08689528
PubChem SID
180683843
PubChem CID
73995479

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 73995479 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.371942  H Acceptors
H Donor LogD (pH = 5.5) 1.6496203 
LogD (pH = 7.4) 1.6064029  Log P 1.6502 
Molar Refractivity 46.8852 cm3 Polarizability 19.937723 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
230-232°C 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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