Home > Compound List > Compound details
1217500-67-8 molecular structure
click picture or here to close

(3-chloro-2-cyanophenyl)boronic acid

ChemBase ID: 291427
Molecular Formular: C7H5BClNO2
Molecular Mass: 181.3841
Monoisotopic Mass: 181.01018649
SMILES and InChIs

SMILES:
N#Cc1c(Cl)cccc1B(O)O
Canonical SMILES:
N#Cc1c(Cl)cccc1B(O)O
InChI:
InChI=1S/C7H5BClNO2/c9-7-3-1-2-6(8(11)12)5(7)4-10/h1-3,11-12H
InChIKey:
NVFNOKJQOOUGTR-UHFFFAOYSA-N

Cite this record

CBID:291427 http://www.chembase.cn/molecule-291427.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-chloro-2-cyanophenyl)boronic acid
IUPAC Traditional name
3-chloro-2-cyanophenylboronic acid
Synonyms
(3-Chloro-2-cyanophenyl)boronic acid
3-CHLORO-2-CYANOPHENYLBORONIC ACID
CAS Number
1217500-67-8
MDL Number
MFCD10696670
PubChem SID
180676958
PubChem CID
53216293

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 53216293 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.24113  H Acceptors
H Donor LogD (pH = 5.5) 1.9720168 
LogD (pH = 7.4) 1.9145944  Log P 1.9728 
Molar Refractivity 41.1299 cm3 Polarizability 17.286968 Å3
Polar Surface Area 64.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle