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10268-12-9 molecular structure
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methyl 2-(3-nitrophenyl)acetate

ChemBase ID: 180102
Molecular Formular: C9H9NO4
Molecular Mass: 195.17206
Monoisotopic Mass: 195.05315777
SMILES and InChIs

SMILES:
C(=O)(Cc1cc(ccc1)[N+](=O)[O-])OC
Canonical SMILES:
COC(=O)Cc1cccc(c1)[N+](=O)[O-]
InChI:
InChI=1S/C9H9NO4/c1-14-9(11)6-7-3-2-4-8(5-7)10(12)13/h2-5H,6H2,1H3
InChIKey:
BFGYITRIATVARH-UHFFFAOYSA-N

Cite this record

CBID:180102 http://www.chembase.cn/molecule-180102.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(3-nitrophenyl)acetate
IUPAC Traditional name
methyl 2-(3-nitrophenyl)acetate
Synonyms
Methyl 3-nitrophenylacetate
CAS Number
10268-12-9
PubChem SID
164236012
PubChem CID
526967

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 526967 external link
Chemik CHB85519 external link Add to cart
Data Source Data ID Price
Chemik
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Data Source Data ID
PubChem 526967 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6968724  LogD (pH = 7.4) 1.6968724 
Log P 1.6968724  Molar Refractivity 49.4594 cm3
Polarizability 18.547812 Å3 Polar Surface Area 72.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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