Home > Compound List > Compound details
913835-75-3 molecular structure
click picture or here to close

4-chloro-3-(dihydroxyboranyl)benzoic acid

ChemBase ID: 32898
Molecular Formular: C7H6BClO4
Molecular Mass: 200.38414
Monoisotopic Mass: 200.00476675
SMILES and InChIs

SMILES:
c1(c(ccc(c1)C(=O)O)Cl)B(O)O
Canonical SMILES:
OB(c1cc(ccc1Cl)C(=O)O)O
InChI:
InChI=1S/C7H6BClO4/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,12-13H,(H,10,11)
InChIKey:
ZITWKFSVFMUWIE-UHFFFAOYSA-N

Cite this record

CBID:32898 http://www.chembase.cn/molecule-32898.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-3-(dihydroxyboranyl)benzoic acid
IUPAC Traditional name
4-chloro-3-(dihydroxyboranyl)benzoic acid
Synonyms
5-Carboxy-2-chlorophenylboronic acid
5-Carboxy-2-chlorobenzeneboronic acid 98%
2-Chloro-5-carboxyphenylboronic acid
5-Carboxy-2-chlorophenylboronic acid
3-Borono-4-chlorobenzoic acid
5-Carboxy-2-chlorobenzeneboronic acid
5-羧基-2-氯苯硼酸
CAS Number
913835-75-3
MDL Number
MFCD08689491
PubChem SID
160996205
PubChem CID
17750228

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.97616  H Acceptors
H Donor LogD (pH = 5.5) 0.13954203 
LogD (pH = 7.4) -1.5999067  Log P 1.6737 
Molar Refractivity 42.6645 cm3 Polarizability 17.865929 Å3
Polar Surface Area 77.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
228-244°C expand Show data source
228-244°C expand Show data source
Storage Warning
IRRITANT, KEEP COLD expand Show data source
Irritant/Keep Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
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
97% 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