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603122-82-3 molecular structure
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{3-chloro-4-[(formyloxy)methyl]phenyl}boronic acid

ChemBase ID: 298399
Molecular Formular: C8H8BClO4
Molecular Mass: 214.41072
Monoisotopic Mass: 214.02041682
SMILES and InChIs

SMILES:
B(c1ccc(c(c1)Cl)COC=O)(O)O
Canonical SMILES:
O=COCc1ccc(cc1Cl)B(O)O
InChI:
InChI=1S/C8H8BClO4/c10-8-3-7(9(12)13)2-1-6(8)4-14-5-11/h1-3,5,12-13H,4H2
InChIKey:
DSGUBEYZBBPAIW-UHFFFAOYSA-N

Cite this record

CBID:298399 http://www.chembase.cn/molecule-298399.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{3-chloro-4-[(formyloxy)methyl]phenyl}boronic acid
IUPAC Traditional name
3-chloro-4-[(formyloxy)methyl]phenylboronic acid
Synonyms
3-Chloro-4-(methoxycarbonyl)phenylboronic acid
Methyl 4-borono-2-chlorobenzoate
3-Chloro-4-(methoxycarbonyl)benzeneboronic acid
3-氯-4-(甲氧基羰基)苯硼酸
CAS Number
603122-82-3
MDL Number
MFCD06659874
PubChem SID
180683930
PubChem CID
73995558

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 73995558 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.6431465  H Acceptors
H Donor LogD (pH = 5.5) 1.6498895 
LogD (pH = 7.4) 1.6262001  Log P 1.6502 
Molar Refractivity 46.8852 cm3 Polarizability 19.93339 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
174-178°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
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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