Home > Compound List > Compound details
90322-48-8 molecular structure
click picture or here to close

(5-nitro-1-benzofuran-2-yl)methanol

ChemBase ID: 43137
Molecular Formular: C9H7NO4
Molecular Mass: 193.15618
Monoisotopic Mass: 193.03750771
SMILES and InChIs

SMILES:
c1c(ccc2c1cc(o2)CO)[N+](=O)[O-]
Canonical SMILES:
OCc1cc2c(o1)ccc(c2)[N+](=O)[O-]
InChI:
InChI=1S/C9H7NO4/c11-5-8-4-6-3-7(10(12)13)1-2-9(6)14-8/h1-4,11H,5H2
InChIKey:
SAIWPSXAGFHMTA-UHFFFAOYSA-N

Cite this record

CBID:43137 http://www.chembase.cn/molecule-43137.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5-nitro-1-benzofuran-2-yl)methanol
IUPAC Traditional name
(5-nitro-1-benzofuran-2-yl)methanol
Synonyms
(5-Nitro-1-benzofuran-2-yl)methanol
CAS Number
90322-48-8
MDL Number
MFCD10758066
PubChem SID
162047900
PubChem CID
25918965

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25918965 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.606905  H Acceptors
H Donor LogD (pH = 5.5) 1.2250048 
LogD (pH = 7.4) 1.2250044  Log P 1.2250048 
Molar Refractivity 48.9172 cm3 Polarizability 19.051031 Å3
Polar Surface Area 79.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
117 - 119 °C expand Show data source
117-119°C expand Show data source
Hydrophobicity(logP)
1.407 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
95% 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