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85223-94-5 molecular structure
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4-hydroxy-2,5-dimethylbenzonitrile

ChemBase ID: 179964
Molecular Formular: C9H9NO
Molecular Mass: 147.17386
Monoisotopic Mass: 147.06841391
SMILES and InChIs

SMILES:
C(#N)c1c(cc(c(c1)C)O)C
Canonical SMILES:
N#Cc1cc(C)c(cc1C)O
InChI:
InChI=1S/C9H9NO/c1-6-4-9(11)7(2)3-8(6)5-10/h3-4,11H,1-2H3
InChIKey:
DGCLRFNSBZRROX-UHFFFAOYSA-N

Cite this record

CBID:179964 http://www.chembase.cn/molecule-179964.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxy-2,5-dimethylbenzonitrile
IUPAC Traditional name
4-hydroxy-2,5-dimethylbenzonitrile
Synonyms
2,5-Dimethyl-4-hydroxybenzonitrile
CAS Number
85223-94-5
PubChem SID
164235874
PubChem CID
22616159

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Chemik
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Data Source Data ID
PubChem 22616159 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.276125  H Acceptors
H Donor LogD (pH = 5.5) 2.551897 
LogD (pH = 7.4) 2.4987257  Log P 2.5526195 
Molar Refractivity 43.8429 cm3 Polarizability 16.289917 Å3
Polar Surface Area 44.02 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

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