Home > Compound List > Compound details
957066-09-0 molecular structure
click picture or here to close

4-chloro-5-(dihydroxyboranyl)-2-methoxybenzoic acid

ChemBase ID: 90175
Molecular Formular: C8H8BClO5
Molecular Mass: 230.41012
Monoisotopic Mass: 230.01533144
SMILES and InChIs

SMILES:
B(c1cc(c(cc1Cl)OC)C(=O)O)(O)O
Canonical SMILES:
COc1cc(Cl)c(cc1C(=O)O)B(O)O
InChI:
InChI=1S/C8H8BClO5/c1-15-7-3-6(10)5(9(13)14)2-4(7)8(11)12/h2-3,13-14H,1H3,(H,11,12)
InChIKey:
PTFZFTUJDUZSLR-UHFFFAOYSA-N

Cite this record

CBID:90175 http://www.chembase.cn/molecule-90175.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-5-(dihydroxyboranyl)-2-methoxybenzoic acid
IUPAC Traditional name
4-chloro-5-(dihydroxyboranyl)-2-methoxybenzoic acid
Synonyms
5-Borono-4-chloro-2-methoxybenzoic acid
5-Carboxy-2-chloro-4-methoxybenzeneboronic acid
5-Borono-4-chloro-2-methoxybenzoic acid
CAS Number
957066-09-0
MDL Number
MFCD09878319
PubChem SID
162077015
PubChem CID
44119596

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119596 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6302226  H Acceptors
H Donor LogD (pH = 5.5) -0.44833547 
LogD (pH = 7.4) -2.031661  Log P 1.421 
Molar Refractivity 49.1277 cm3 Polarizability 20.431686 Å3
Polar Surface Area 86.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
95+% 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