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1261892-79-8 molecular structure
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3-(2-chloro-5-methoxyphenyl)-5-nitrobenzoic acid

ChemBase ID: 290271
Molecular Formular: C14H10ClNO5
Molecular Mass: 307.6859
Monoisotopic Mass: 307.02475011
SMILES and InChIs

SMILES:
O=C(c1cc(c2cc(OC)ccc2Cl)cc([N+](=O)[O-])c1)O
Canonical SMILES:
COc1ccc(c(c1)c1cc(cc(c1)C(=O)O)[N+](=O)[O-])Cl
InChI:
InChI=1S/C14H10ClNO5/c1-21-11-2-3-13(15)12(7-11)8-4-9(14(17)18)6-10(5-8)16(19)20/h2-7H,1H3,(H,17,18)
InChIKey:
HAEVOZUCOYDDGS-UHFFFAOYSA-N

Cite this record

CBID:290271 http://www.chembase.cn/molecule-290271.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-chloro-5-methoxyphenyl)-5-nitrobenzoic acid
IUPAC Traditional name
3-(2-chloro-5-methoxyphenyl)-5-nitrobenzoic acid
Synonyms
2'-Chloro-5'-methoxy-5-nitro-[1,1'-biphenyl]-3-carboxylic acid
CAS Number
1261892-79-8
PubChem SID
180675802
PubChem CID
53227504

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD228864 Please log in.
Data Source Data ID
PubChem 53227504 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.39127  H Acceptors
H Donor LogD (pH = 5.5) 1.568492 
LogD (pH = 7.4) 0.25930595  Log P 3.6644118 
Molar Refractivity 76.0389 cm3 Polarizability 29.89591 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

INTERNET

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