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850589-39-8 molecular structure
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[3-chloro-4-(formamidomethyl)phenyl]boronic acid

ChemBase ID: 298230
Molecular Formular: C8H9BClNO3
Molecular Mass: 213.42596
Monoisotopic Mass: 213.03640123
SMILES and InChIs

SMILES:
B(c1ccc(c(c1)Cl)CNC=O)(O)O
Canonical SMILES:
O=CNCc1ccc(cc1Cl)B(O)O
InChI:
InChI=1S/C8H9BClNO3/c10-8-3-7(9(13)14)2-1-6(8)4-11-5-12/h1-3,5,13-14H,4H2,(H,11,12)
InChIKey:
ZZPIBFDXOPRNRO-UHFFFAOYSA-N

Cite this record

CBID:298230 http://www.chembase.cn/molecule-298230.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-chloro-4-(formamidomethyl)phenyl]boronic acid
IUPAC Traditional name
3-chloro-4-(formamidomethyl)phenylboronic acid
Synonyms
N-Methyl 2-chloro-4-boronobenzamide
3-Chloro-4-(methylcarbamoyl)phenylboronic acid
3-Chloro-4-(methylcarbamoyl)benzeneboronic acid
3-氯-4-(甲基氨甲酰基)苯硼酸
CAS Number
850589-39-8
MDL Number
MFCD07363766
PubChem SID
180683761
PubChem CID
73995417

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 73995417 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.645425  H Acceptors
H Donor LogD (pH = 5.5) 0.99989104 
LogD (pH = 7.4) 0.9763223  Log P 1.0002 
Molar Refractivity 48.835 cm3 Polarizability 20.351284 Å3
Polar Surface Area 69.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
164-170°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
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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