Home > Compound List > Compound details
37174-74-6 molecular structure
click picture or here to close

2-(3-nitrophenyl)benzoic acid

ChemBase ID: 290654
Molecular Formular: C13H9NO4
Molecular Mass: 243.21486
Monoisotopic Mass: 243.05315777
SMILES and InChIs

SMILES:
O=C(c1ccccc1c1cccc([N+](=O)[O-])c1)O
Canonical SMILES:
[O-][N+](=O)c1cccc(c1)c1ccccc1C(=O)O
InChI:
InChI=1S/C13H9NO4/c15-13(16)12-7-2-1-6-11(12)9-4-3-5-10(8-9)14(17)18/h1-8H,(H,15,16)
InChIKey:
LGZSDFBCFHDCKP-UHFFFAOYSA-N

Cite this record

CBID:290654 http://www.chembase.cn/molecule-290654.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-nitrophenyl)benzoic acid
IUPAC Traditional name
2-(3-nitrophenyl)benzoic acid
Synonyms
3'-Nitro-[1,1'-biphenyl]-2-carboxylic acid
CAS Number
37174-74-6
PubChem SID
180676185
PubChem CID
12031957

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD229948 Please log in.
Data Source Data ID
PubChem 12031957 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6601808  H Acceptors
H Donor LogD (pH = 5.5) 1.3807688 
LogD (pH = 7.4) -0.103041254  Log P 3.2180383 
Molar Refractivity 64.7709 cm3 Polarizability 25.457237 Å3
Polar Surface Area 80.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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