Home > Compound List > Compound details
13331-93-6 molecular structure
click picture or here to close

2,6-dimethyl-4-nitrosophenol

ChemBase ID: 92018
Molecular Formular: C8H9NO2
Molecular Mass: 151.16256
Monoisotopic Mass: 151.06332853
SMILES and InChIs

SMILES:
Oc1c(cc(cc1C)N=O)C
Canonical SMILES:
O=Nc1cc(C)c(c(c1)C)O
InChI:
InChI=1S/C8H9NO2/c1-5-3-7(9-11)4-6(2)8(5)10/h3-4,10H,1-2H3
InChIKey:
JLGGFXVVFUIJBA-UHFFFAOYSA-N

Cite this record

CBID:92018 http://www.chembase.cn/molecule-92018.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-dimethyl-4-nitrosophenol
IUPAC Traditional name
2,6-dimethyl-4-nitrosophenol
Synonyms
2,6-Dimethyl-4-nitrosophenol
CAS Number
13331-93-6
MDL Number
MFCD00156296
PubChem SID
162078716
PubChem CID
83351

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR8237 external link Add to cart Please log in.
Data Source Data ID
PubChem 83351 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.103069  H Acceptors
H Donor LogD (pH = 5.5) 2.7740626 
LogD (pH = 7.4) 2.7657616  Log P 2.7742314 
Molar Refractivity 43.6947 cm3 Polarizability 15.479795 Å3
Polar Surface Area 49.66 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Melting Point
166-171°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle