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60547-92-4 molecular structure
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4-(benzyloxy)-5-methoxy-2-nitrobenzoic acid

ChemBase ID: 78035
Molecular Formular: C15H13NO6
Molecular Mass: 303.26682
Monoisotopic Mass: 303.07428714
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(c(cc1C(=O)O)OC)OCc1ccccc1)[O-]
Canonical SMILES:
COc1cc(C(=O)O)c(cc1OCc1ccccc1)[N+](=O)[O-]
InChI:
InChI=1S/C15H13NO6/c1-21-13-7-11(15(17)18)12(16(19)20)8-14(13)22-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,17,18)
InChIKey:
VTHHRADLOLKTLD-UHFFFAOYSA-N

Cite this record

CBID:78035 http://www.chembase.cn/molecule-78035.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(benzyloxy)-5-methoxy-2-nitrobenzoic acid
IUPAC Traditional name
4-(benzyloxy)-5-methoxy-2-nitrobenzoic acid
Synonyms
2-(Benzyloxy)-5-carboxy-4-nitroansole
4-(Benzyloxy)-5-methoxy-2-nitrobenzoic acid
4-BENZYLOXY-5-METHOXY-2-NITRO-BENZOIC ACID
CAS Number
60547-92-4
PubChem SID
162042870
PubChem CID
10859633

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10859633 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.6955682  H Acceptors
H Donor LogD (pH = 5.5) -0.3646376 
LogD (pH = 7.4) -0.5466318  Log P 2.9799435 
Molar Refractivity 77.1737 cm3 Polarizability 29.229967 Å3
Polar Surface Area 98.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
>110°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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