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MFCD00238618 molecular structure
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4-(hydroxymethyl)-3-methoxyphenol

ChemBase ID: 92364
Molecular Formular: C8H10O3
Molecular Mass: 154.1632
Monoisotopic Mass: 154.06299418
SMILES and InChIs

SMILES:
Oc1cc(c(cc1)CO)OC
Canonical SMILES:
COc1cc(O)ccc1CO
InChI:
InChI=1S/C8H10O3/c1-11-8-4-7(10)3-2-6(8)5-9/h2-4,9-10H,5H2,1H3
InChIKey:
IMPDSJJLYGGTPW-UHFFFAOYSA-N

Cite this record

CBID:92364 http://www.chembase.cn/molecule-92364.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(hydroxymethyl)-3-methoxyphenol
IUPAC Traditional name
4-(hydroxymethyl)-3-methoxyphenol
Synonyms
4-Hydroxy-2-methoxybenzyl alcohol
5-Hydroxy-2-(hydroxymethyl)anisole
4-(Hydroxymethyl)-3-methoxyphenol
MDL Number
MFCD00238618
PubChem SID
162079062
PubChem CID
3759783

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR8923 external link Add to cart Please log in.
Data Source Data ID
PubChem 3759783 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.431972  H Acceptors
H Donor LogD (pH = 5.5) 0.744609 
LogD (pH = 7.4) 0.7406682  Log P 0.7446595 
Molar Refractivity 41.318 cm3 Polarizability 15.918321 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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