Home > Compound List > Compound details
52159-67-8 molecular structure
click picture or here to close

methyl 3-chloro-2-hydroxybenzoate

ChemBase ID: 69325
Molecular Formular: C8H7ClO3
Molecular Mass: 186.59238
Monoisotopic Mass: 186.00837176
SMILES and InChIs

SMILES:
C(=O)(c1c(c(ccc1)Cl)O)OC
Canonical SMILES:
COC(=O)c1cccc(c1O)Cl
InChI:
InChI=1S/C8H7ClO3/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2-4,10H,1H3
InChIKey:
MVXSDDGVZSEOIS-UHFFFAOYSA-N

Cite this record

CBID:69325 http://www.chembase.cn/molecule-69325.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-chloro-2-hydroxybenzoate
IUPAC Traditional name
methyl 3-chloro-2-hydroxybenzoate
Synonyms
Methyl 3-chloro-2-hydroxybenzoate
CAS Number
52159-67-8
MDL Number
MFCD00128116
PubChem SID
162035052
PubChem CID
104098

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 104098 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.24885  H Acceptors
H Donor LogD (pH = 5.5) 2.9264355 
LogD (pH = 7.4) 2.8702328  Log P 2.9272022 
Molar Refractivity 44.869 cm3 Polarizability 17.321096 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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