Home > Compound List > Compound details
162103566 molecular structure
click picture or here to close

3-(2-fluoro-4-methylphenyl)-5-nitrobenzoic acid

ChemBase ID: 71084
Molecular Formular: C14H10FNO4
Molecular Mass: 275.2319032
Monoisotopic Mass: 275.05938603
SMILES and InChIs

SMILES:
c1(cc(cc(c1)[N+](=O)[O-])C(=O)O)c1c(cc(cc1)C)F
Canonical SMILES:
Cc1ccc(c(c1)F)c1cc(cc(c1)C(=O)O)[N+](=O)[O-]
InChI:
InChI=1S/C14H10FNO4/c1-8-2-3-12(13(15)4-8)9-5-10(14(17)18)7-11(6-9)16(19)20/h2-7H,1H3,(H,17,18)
InChIKey:
WBTQUDUAOZOQTG-UHFFFAOYSA-N

Cite this record

CBID:71084 http://www.chembase.cn/molecule-71084.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-fluoro-4-methylphenyl)-5-nitrobenzoic acid
IUPAC Traditional name
3-(2-fluoro-4-methylphenyl)-5-nitrobenzoic acid
Synonyms
2'-Fluoro-4'-methyl-5-nitro-[1,1'-biphenyl]-3-carboxylic acid
PubChem SID
162103566
PubChem CID
53225481

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
076666 external link Add to cart Please log in.
Data Source Data ID
PubChem 53225481 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6025546  H Acceptors
H Donor LogD (pH = 5.5) 1.9812682 
LogD (pH = 7.4) 0.5320152  Log P 3.8741615 
Molar Refractivity 71.0327 cm3 Polarizability 26.920843 Å3
Polar Surface Area 83.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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