Home > Compound List > Compound details
20587-30-8 molecular structure
click picture or here to close

methyl 5-methyl-2-nitrobenzoate

ChemBase ID: 78201
Molecular Formular: C9H9NO4
Molecular Mass: 195.17206
Monoisotopic Mass: 195.05315777
SMILES and InChIs

SMILES:
O=C(c1c(ccc(c1)C)[N+](=O)[O-])OC
Canonical SMILES:
COC(=O)c1cc(C)ccc1[N+](=O)[O-]
InChI:
InChI=1S/C9H9NO4/c1-6-3-4-8(10(12)13)7(5-6)9(11)14-2/h3-5H,1-2H3
InChIKey:
KFOICDVZQKFCGM-UHFFFAOYSA-N

Cite this record

CBID:78201 http://www.chembase.cn/molecule-78201.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-methyl-2-nitrobenzoate
IUPAC Traditional name
methyl 5-methyl-2-nitrobenzoate
Synonyms
2-(Ethoxycarbonyl)-4-methylnitrobenzene
3-(Ethoxycarbonyl)-4-nitrotoluene
Methyl 5-methyl-2-nitrobenzoate
CAS Number
20587-30-8
MDL Number
MFCD00157275
PubChem SID
162043012
PubChem CID
3314122

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR17822 external link Add to cart Please log in.
Data Source Data ID
PubChem 3314122 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4301283  LogD (pH = 7.4) 2.4301283 
Log P 2.4301283  Molar Refractivity 50.4492 cm3
Polarizability 18.455513 Å3 Polar Surface Area 72.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle