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5344-97-8 molecular structure
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3,5-dimethyl-4-nitrophenol

ChemBase ID: 180099
Molecular Formular: C8H9NO3
Molecular Mass: 167.16196
Monoisotopic Mass: 167.05824315
SMILES and InChIs

SMILES:
c1(cc(c(c(c1)C)[N+](=O)[O-])C)O
Canonical SMILES:
Cc1cc(O)cc(c1[N+](=O)[O-])C
InChI:
InChI=1S/C8H9NO3/c1-5-3-7(10)4-6(2)8(5)9(11)12/h3-4,10H,1-2H3
InChIKey:
MMLPWOHLKRXZJA-UHFFFAOYSA-N

Cite this record

CBID:180099 http://www.chembase.cn/molecule-180099.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dimethyl-4-nitrophenol
IUPAC Traditional name
3,5-dimethyl-4-nitrophenol
Synonyms
3,5-Dimethyl-4-nitrophenol
CAS Number
5344-97-8
PubChem SID
164236009
PubChem CID
138466

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 138466 external link
Chemik CHB83961 external link Add to cart
Data Source Data ID Price
Chemik
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Data Source Data ID
PubChem 138466 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.3007197  H Acceptors
H Donor LogD (pH = 5.5) 2.6297379 
LogD (pH = 7.4) 2.286831  Log P 2.6365075 
Molar Refractivity 45.446 cm3 Polarizability 16.365313 Å3
Polar Surface Area 66.05 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

INTERNET

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