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1664-27-3 molecular structure
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4,5-dimethoxybenzene-1,2-diol

ChemBase ID: 16031
Molecular Formular: C8H10O4
Molecular Mass: 170.1626
Monoisotopic Mass: 170.0579088
SMILES and InChIs

SMILES:
c1(O)c(O)cc(c(c1)OC)OC
Canonical SMILES:
COc1cc(O)c(cc1OC)O
InChI:
InChI=1S/C8H10O4/c1-11-7-3-5(9)6(10)4-8(7)12-2/h3-4,9-10H,1-2H3
InChIKey:
ASYWQJACGNQHIF-UHFFFAOYSA-N

Cite this record

CBID:16031 http://www.chembase.cn/molecule-16031.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5-dimethoxybenzene-1,2-diol
IUPAC Traditional name
4,5-dimethoxybenzene-1,2-diol
Synonyms
4,5-Dimethoxycatechol
CAS Number
1664-27-3
MDL Number
MFCD06656508
PubChem SID
160979338
PubChem CID
13805565

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
016655 external link Add to cart Please log in.
Data Source Data ID
PubChem 13805565 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.700735  H Acceptors
H Donor LogD (pH = 5.5) 1.0507455 
LogD (pH = 7.4) 1.048619  Log P 1.0507727 
Molar Refractivity 42.9462 cm3 Polarizability 16.626333 Å3
Polar Surface Area 58.92 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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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