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54915-31-0 molecular structure
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methyl 3-(benzyloxy)-5-hydroxybenzoate

ChemBase ID: 291941
Molecular Formular: C15H14O4
Molecular Mass: 258.26926
Monoisotopic Mass: 258.08920893
SMILES and InChIs

SMILES:
COC(=O)c1cc(OCc2ccccc2)cc(O)c1
Canonical SMILES:
COC(=O)c1cc(OCc2ccccc2)cc(c1)O
InChI:
InChI=1S/C15H14O4/c1-18-15(17)12-7-13(16)9-14(8-12)19-10-11-5-3-2-4-6-11/h2-9,16H,10H2,1H3
InChIKey:
DDPIXQLSJXBHGF-UHFFFAOYSA-N

Cite this record

CBID:291941 http://www.chembase.cn/molecule-291941.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-(benzyloxy)-5-hydroxybenzoate
IUPAC Traditional name
methyl 3-(benzyloxy)-5-hydroxybenzoate
Synonyms
Methyl 3-(benzyloxy)-5-hydroxybenzoate
CAS Number
54915-31-0
MDL Number
MFCD06655985
PubChem SID
180677472
PubChem CID
7472028

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7472028 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.089316  H Acceptors
H Donor LogD (pH = 5.5) 3.2398484 
LogD (pH = 7.4) 3.2312305  Log P 3.2399592 
Molar Refractivity 71.14 cm3 Polarizability 27.460371 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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