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871332-95-5 molecular structure
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(4-chloro-3-cyanophenyl)boronic acid

ChemBase ID: 92683
Molecular Formular: C7H5BClNO2
Molecular Mass: 181.3841
Monoisotopic Mass: 181.01018649
SMILES and InChIs

SMILES:
B(c1cc(c(cc1)Cl)C#N)(O)O
Canonical SMILES:
N#Cc1cc(ccc1Cl)B(O)O
InChI:
InChI=1S/C7H5BClNO2/c9-7-2-1-6(8(11)12)3-5(7)4-10/h1-3,11-12H
InChIKey:
PRPLADNLEYNYFZ-UHFFFAOYSA-N

Cite this record

CBID:92683 http://www.chembase.cn/molecule-92683.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-chloro-3-cyanophenyl)boronic acid
IUPAC Traditional name
4-chloro-3-cyanophenylboronic acid
Synonyms
(4-Chloro-3-cyanophenyl)boronic acid
5-Borono-2-chlorobenzonitrile
4-Chloro-3-cyanobenzeneboronic acid 97+%
4-Chloro-3-cyanophenylboronic acid
4-Chloro-3-cyanobenzeneboronic acid
4-Chloro-3-cyanophenylboronic acid
4-氯-3-氰基苯硼酸
CAS Number
871332-95-5
MDL Number
MFCD08056360
PubChem SID
162079381
PubChem CID
44119831

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.628481  H Acceptors
H Donor LogD (pH = 5.5) 1.9724787 
LogD (pH = 7.4) 1.9479988  Log P 1.9728 
Molar Refractivity 41.1299 cm3 Polarizability 17.29032 Å3
Polar Surface Area 64.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
300-304°C expand Show data source
300-304°C expand Show data source
Storage Warning
Irritant/Keep Cold/Store under Argon expand Show data source
European Hazard Symbols
X expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
97% expand Show data source
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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