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1000587-29-0 molecular structure
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3-(4-methylphenyl)-5-nitrobenzoic acid

ChemBase ID: 290669
Molecular Formular: C14H11NO4
Molecular Mass: 257.24144
Monoisotopic Mass: 257.06880784
SMILES and InChIs

SMILES:
O=C(c1cc(c2ccc(C)cc2)cc([N+](=O)[O-])c1)O
Canonical SMILES:
Cc1ccc(cc1)c1cc(cc(c1)C(=O)O)[N+](=O)[O-]
InChI:
InChI=1S/C14H11NO4/c1-9-2-4-10(5-3-9)11-6-12(14(16)17)8-13(7-11)15(18)19/h2-8H,1H3,(H,16,17)
InChIKey:
FXYMLBWUVKFDCI-UHFFFAOYSA-N

Cite this record

CBID:290669 http://www.chembase.cn/molecule-290669.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-methylphenyl)-5-nitrobenzoic acid
IUPAC Traditional name
3-(4-methylphenyl)-5-nitrobenzoic acid
Synonyms
4'-Methyl-5-nitro-[1,1'-biphenyl]-3-carboxylic acid
CAS Number
1000587-29-0
PubChem SID
180676200
PubChem CID
53224898

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD229963 Please log in.
Data Source Data ID
PubChem 53224898 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4006808  H Acceptors
H Donor LogD (pH = 5.5) 1.6445369 
LogD (pH = 7.4) 0.3287162  Log P 3.7314596 
Molar Refractivity 69.8121 cm3 Polarizability 27.215185 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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