Home > Compound List > Compound details
6100-60-3 molecular structure
click picture or here to close

4-methoxybenzene-1,3-diol

ChemBase ID: 58456
Molecular Formular: C7H8O3
Molecular Mass: 140.13662
Monoisotopic Mass: 140.04734412
SMILES and InChIs

SMILES:
c1cc(cc(c1OC)O)O
Canonical SMILES:
COc1ccc(cc1O)O
InChI:
InChI=1S/C7H8O3/c1-10-7-3-2-5(8)4-6(7)9/h2-4,8-9H,1H3
InChIKey:
GPJJASIJVRXZFI-UHFFFAOYSA-N

Cite this record

CBID:58456 http://www.chembase.cn/molecule-58456.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methoxybenzene-1,3-diol
IUPAC Traditional name
4-methoxybenzene-1,3-diol
Synonyms
4-Methoxybenzene-1,3-diol
4-Methoxy-1,3-benzenediol
4-Methoxy-resorcinol
2,4-Dihydroxyanisole
3-Hydroxy-4-methoxyphenol
4-Methoxyresorcinol
4-Methoxyresorcinol
CAS Number
6100-60-3
MDL Number
MFCD00210443
PubChem SID
162063219
PubChem CID
3083936

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3083936 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.679977  H Acceptors
H Donor LogD (pH = 5.5) 1.2084154 
LogD (pH = 7.4) 1.2061844  Log P 1.2084439 
Molar Refractivity 36.483 cm3 Polarizability 14.077285 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Apperance
Yellow Oil expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Certificate of Analysis
Download 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