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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
Chemik CHB83961 external link Add to cart
PubChem 138466 external link
Data Source Data ID Price
Chemik
CHB83961 external link Add to cart Please log in.
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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