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57576-34-8 molecular structure
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2-(2,4-dihydroxyphenyl)acetonitrile

ChemBase ID: 305100
Molecular Formular: C8H7NO2
Molecular Mass: 149.14668
Monoisotopic Mass: 149.04767847
SMILES and InChIs

SMILES:
c1c(cc(c(c1)CC#N)O)O
Canonical SMILES:
N#CCc1ccc(cc1O)O
InChI:
InChI=1S/C8H7NO2/c9-4-3-6-1-2-7(10)5-8(6)11/h1-2,5,10-11H,3H2
InChIKey:
SSUJMKQLZZYAFW-UHFFFAOYSA-N

Cite this record

CBID:305100 http://www.chembase.cn/molecule-305100.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,4-dihydroxyphenyl)acetonitrile
IUPAC Traditional name
2-(2,4-dihydroxyphenyl)acetonitrile
Synonyms
4-(Cyanomethyl)-1,3-benzenediol
(2,4-Dihydroxyphenyl)acetonitrile
CAS Number
57576-34-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01498
Data Source Data ID Price
BioBioPha
BBP01498 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.0748  H Acceptors
H Donor LogD (pH = 5.5) 1.0616975 
LogD (pH = 7.4) 1.0527767  Log P 1.0618123 
Molar Refractivity 40.3067 cm3 Polarizability 15.0724945 Å3
Polar Surface Area 64.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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