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MFCD00168848 molecular structure
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methyl 4-(3-hydroxyprop-1-yn-1-yl)benzoate

ChemBase ID: 91749
Molecular Formular: C11H10O3
Molecular Mass: 190.1953
Monoisotopic Mass: 190.06299418
SMILES and InChIs

SMILES:
OCC#Cc1ccc(cc1)C(=O)OC
Canonical SMILES:
OCC#Cc1ccc(cc1)C(=O)OC
InChI:
InChI=1S/C11H10O3/c1-14-11(13)10-6-4-9(5-7-10)3-2-8-12/h4-7,12H,8H2,1H3
InChIKey:
QFLBWNWKBXCHKS-UHFFFAOYSA-N

Cite this record

CBID:91749 http://www.chembase.cn/molecule-91749.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-(3-hydroxyprop-1-yn-1-yl)benzoate
IUPAC Traditional name
methyl 4-(3-hydroxyprop-1-yn-1-yl)benzoate
Synonyms
Methyl 4-(3-hydroxyprop-1-ynyl)benzoate
MDL Number
MFCD00168848
PubChem SID
162078448
PubChem CID
4448596

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 4448596 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.103561  H Acceptors
H Donor LogD (pH = 5.5) 1.683217 
LogD (pH = 7.4) 1.6832169  Log P 1.683217 
Molar Refractivity 50.5311 cm3 Polarizability 19.7898 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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