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850589-47-8 molecular structure
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(3-chloro-4-methylphenyl)boronic acid; isocyanatomethane

ChemBase ID: 298353
Molecular Formular: C9H11BClNO3
Molecular Mass: 227.45254
Monoisotopic Mass: 227.0520513
SMILES and InChIs

SMILES:
B(c1ccc(c(c1)Cl)C)(O)O.CN=C=O
Canonical SMILES:
OB(c1ccc(c(c1)Cl)C)O.O=C=NC
InChI:
InChI=1S/C7H8BClO2.C2H3NO/c1-5-2-3-6(8(10)11)4-7(5)9;1-3-2-4/h2-4,10-11H,1H3;1H3
InChIKey:
OCTWOWDIOXRTDP-UHFFFAOYSA-N

Cite this record

CBID:298353 http://www.chembase.cn/molecule-298353.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-chloro-4-methylphenyl)boronic acid; isocyanatomethane
IUPAC Traditional name
3-chloro-4-methylphenylboronic acid methyl isocyanate
Synonyms
3-Chloro-4-(dimethylcarbamoyl)phenylboronic acid
N,N-Dimethyl 2-chloro-4-boronobenzamide
3-Chloro-4-(dimethylcarbamoyl)benzeneboronic acid
3-氯-4-(二甲基氨甲酰基)苯硼酸
CAS Number
850589-47-8
MDL Number
MFCD07363772
PubChem SID
180683884
PubChem CID
73995522

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 73995522 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.768759  H Acceptors
H Donor LogD (pH = 5.5) 2.6247675 
LogD (pH = 7.4) 2.6069045  Log P 2.625 
Molar Refractivity 40.4495 cm3 Polarizability 17.171875 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
126-132°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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