Home > Compound List > Compound details
104253-44-3 molecular structure
click picture or here to close

methyl 2-chloro-4-hydroxybenzoate

ChemBase ID: 293754
Molecular Formular: C8H7ClO3
Molecular Mass: 186.59238
Monoisotopic Mass: 186.00837176
SMILES and InChIs

SMILES:
COC(=O)c1ccc(O)cc1Cl
Canonical SMILES:
COC(=O)c1ccc(cc1Cl)O
InChI:
InChI=1S/C8H7ClO3/c1-12-8(11)6-3-2-5(10)4-7(6)9/h2-4,10H,1H3
InChIKey:
BJZFMXJQJZUATE-UHFFFAOYSA-N

Cite this record

CBID:293754 http://www.chembase.cn/molecule-293754.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-chloro-4-hydroxybenzoate
IUPAC Traditional name
methyl 2-chloro-4-hydroxybenzoate
Synonyms
Methyl 2-chloro-4-hydroxybenzoate
CAS Number
104253-44-3
MDL Number
MFCD04117954
PubChem SID
180679285
PubChem CID
13498830

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD40702 Please log in.
Data Source Data ID
PubChem 13498830 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.879914  H Acceptors
H Donor LogD (pH = 5.5) 2.275408 
LogD (pH = 7.4) 2.1539907  Log P 2.2772021 
Molar Refractivity 44.869 cm3 Polarizability 17.320847 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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