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5737-85-9 molecular structure
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4-(3-nitrophenyl)benzoic acid

ChemBase ID: 43115
Molecular Formular: C13H9NO4
Molecular Mass: 243.21486
Monoisotopic Mass: 243.05315777
SMILES and InChIs

SMILES:
c1(cc(ccc1)c1ccc(cc1)C(=O)O)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1cccc(c1)c1ccc(cc1)C(=O)O
InChI:
InChI=1S/C13H9NO4/c15-13(16)10-6-4-9(5-7-10)11-2-1-3-12(8-11)14(17)18/h1-8H,(H,15,16)
InChIKey:
VTIDLRLMTWAWBF-UHFFFAOYSA-N

Cite this record

CBID:43115 http://www.chembase.cn/molecule-43115.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-nitrophenyl)benzoic acid
IUPAC Traditional name
4-(3-nitrophenyl)benzoic acid
Synonyms
3'-Nitro[1,1'-biphenyl]-4-carboxylic acid
CAS Number
5737-85-9
MDL Number
MFCD01846432
PubChem SID
162047878
PubChem CID
2753362

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2753362 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0614953  H Acceptors
H Donor LogD (pH = 5.5) 1.7675005 
LogD (pH = 7.4) 0.09529556  Log P 3.2180383 
Molar Refractivity 65.7751 cm3 Polarizability 25.45312 Å3
Polar Surface Area 83.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
> 300 °C expand Show data source
>300°C 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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