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1261967-46-7 molecular structure
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3-(4-fluoro-3-methoxyphenyl)-5-nitrobenzoic acid

ChemBase ID: 290233
Molecular Formular: C14H10FNO5
Molecular Mass: 291.2313032
Monoisotopic Mass: 291.05430065
SMILES and InChIs

SMILES:
O=C(c1cc(c2ccc(F)c(OC)c2)cc([N+](=O)[O-])c1)O
Canonical SMILES:
COc1cc(ccc1F)c1cc(cc(c1)C(=O)O)[N+](=O)[O-]
InChI:
InChI=1S/C14H10FNO5/c1-21-13-7-8(2-3-12(13)15)9-4-10(14(17)18)6-11(5-9)16(19)20/h2-7H,1H3,(H,17,18)
InChIKey:
QNJMGNGTZUHAKC-UHFFFAOYSA-N

Cite this record

CBID:290233 http://www.chembase.cn/molecule-290233.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-fluoro-3-methoxyphenyl)-5-nitrobenzoic acid
IUPAC Traditional name
3-(4-fluoro-3-methoxyphenyl)-5-nitrobenzoic acid
Synonyms
4'-Fluoro-3'-methoxy-5-nitro-[1,1'-biphenyl]-3-carboxylic acid
CAS Number
1261967-46-7
PubChem SID
180675764
PubChem CID
53226585

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD228968 Please log in.
Data Source Data ID
PubChem 53226585 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3994536  H Acceptors
H Donor LogD (pH = 5.5) 1.1149725 
LogD (pH = 7.4) -0.19998479  Log P 3.203069 
Molar Refractivity 71.4505 cm3 Polarizability 27.709675 Å3
Polar Surface Area 89.67 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

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