Home > Compound List > Compound details
605-62-9 molecular structure
click picture or here to close

4-nitronaphthalen-1-ol

ChemBase ID: 59169
Molecular Formular: C10H7NO3
Molecular Mass: 189.16748
Monoisotopic Mass: 189.04259309
SMILES and InChIs

SMILES:
[N+](=O)(c1c2c(c(cc1)O)cccc2)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc(c2c1cccc2)O
InChI:
InChI=1S/C10H7NO3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6,12H
InChIKey:
AUIRNGLMBHIITH-UHFFFAOYSA-N

Cite this record

CBID:59169 http://www.chembase.cn/molecule-59169.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-nitronaphthalen-1-ol
IUPAC Traditional name
4-nitronaphthalen-1-ol
Synonyms
4-nitronaphthalen-1-ol
4-Nitro-1-naphthol
CAS Number
605-62-9
MDL Number
MFCD02179392
PubChem SID
162063932
PubChem CID
343829

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.74041  H Acceptors
H Donor LogD (pH = 5.5) 2.5750575 
LogD (pH = 7.4) 1.8685677  Log P 2.5991414 
Molar Refractivity 50.8096 cm3 Polarizability 20.297852 Å3
Polar Surface Area 63.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
167 - 169°C expand Show data source
Hydrophobicity(logP)
3.028 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% 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