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1032231-30-3 molecular structure
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(3-bromo-2-cyanophenyl)boronic acid

ChemBase ID: 803399
Molecular Formular: C7H5BBrNO2
Molecular Mass: 225.8351
Monoisotopic Mass: 224.95967081
SMILES and InChIs

SMILES:
B(O)(O)c1c(c(ccc1)Br)C#N
Canonical SMILES:
N#Cc1c(Br)cccc1B(O)O
InChI:
InChI=1S/C7H5BBrNO2/c9-7-3-1-2-6(8(11)12)5(7)4-10/h1-3,11-12H
InChIKey:
LHGIIQFOQAPPQA-UHFFFAOYSA-N

Cite this record

CBID:803399 http://www.chembase.cn/molecule-803399.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-bromo-2-cyanophenyl)boronic acid
IUPAC Traditional name
3-bromo-2-cyanophenylboronic acid
Synonyms
3-BROMO-2-CYANOPHENYLBORONIC ACID
CAS Number
1032231-30-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O20069 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O20069 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.251047  H Acceptors
H Donor LogD (pH = 5.5) 2.2458344 
LogD (pH = 7.4) 2.1896267  Log P 2.2466 
Molar Refractivity 43.9479 cm3 Polarizability 18.25794 Å3
Polar Surface Area 64.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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