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31127-54-5 molecular structure
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4-(4-hydroxybenzoyl)benzene-1,2,3-triol

ChemBase ID: 88599
Molecular Formular: C13H10O5
Molecular Mass: 246.2155
Monoisotopic Mass: 246.05282342
SMILES and InChIs

SMILES:
O=C(c1ccc(cc1)O)c1c(c(c(cc1)O)O)O
Canonical SMILES:
Oc1ccc(cc1)C(=O)c1ccc(c(c1O)O)O
InChI:
InChI=1S/C13H10O5/c14-8-3-1-7(2-4-8)11(16)9-5-6-10(15)13(18)12(9)17/h1-6,14-15,17-18H
InChIKey:
ZRDYULMDEGRWRC-UHFFFAOYSA-N

Cite this record

CBID:88599 http://www.chembase.cn/molecule-88599.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-hydroxybenzoyl)benzene-1,2,3-triol
IUPAC Traditional name
4-(4-hydroxybenzoyl)benzene-1,2,3-triol
Synonyms
(4-Hydroxyphenyl)(2,3,4-trihydroxyphenyl)methanone
2,3,4,4'-Tetrahydroxybenzophenone
(4-Hydroxyphenyl)(2,3,4-trihydroxyphenyl)methanone
CAS Number
31127-54-5
MDL Number
MFCD00083097
PubChem SID
162075521
PubChem CID
919792

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 919792 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.5457225  H Acceptors
H Donor LogD (pH = 5.5) 2.8644652 
LogD (pH = 7.4) 2.605312  Log P 2.8683376 
Molar Refractivity 64.5571 cm3 Polarizability 24.43406 Å3
Polar Surface Area 97.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
221°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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