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Benzoic acid, 3-methoxy-2-nitro-, methyl ester

PubChem CID
79195
Structure
Benzoic acid, 3-methoxy-2-nitro-, methyl ester_small.png
Benzoic acid, 3-methoxy-2-nitro-, methyl ester_3D_Structure.png
Molecular Formula
Synonyms
  • Methyl 3-methoxy-2-nitrobenzoate
  • 5307-17-5
  • Benzoic acid, 3-methoxy-2-nitro-, methyl ester
  • MFCD00051968
  • m-Anisic acid, 2-nitro-, methyl ester
Molecular Weight
211.17 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-27
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Benzoic acid, 3-methoxy-2-nitro-, methyl ester.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 3-methoxy-2-nitrobenzoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C9H9NO5/c1-14-7-5-3-4-6(9(11)15-2)8(7)10(12)13/h3-5H,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

FDQQRLPHAAICCR-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

COC1=CC=CC(=C1[N+](=O)[O-])C(=O)OC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C9H9NO5
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

5307-17-5

2.3.2 DSSTox Substance ID

2.3.3 Nikkaji Number

2.3.4 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
211.17 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
1.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
211.04807239 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
211.04807239 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
81.4 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
15
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
249
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 4
View All
NIST Number
116697
Library
Main library
Total Peaks
94
m/z Top Peak
211
m/z 2nd Highest
76
m/z 3rd Highest
149
Thumbnail
Thumbnail
2 of 4
View All
NIST Number
29316
Library
Replicate library
Total Peaks
60
m/z Top Peak
211
m/z 2nd Highest
76
m/z 3rd Highest
149
Thumbnail
Thumbnail

4.2 IR Spectra

4.2.1 FTIR Spectra

Instrument Name
Bruker Tensor 27 FT-IR
Technique
KBr1
Source of Spectrum
Bio-Rad Laboratories, Inc.
Source of Sample
TCI Chemicals India Pvt. Ltd.
Catalog Number
M1364
Lot Number
X3E2L-ED
Copyright
Copyright © 2015-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.2.2 ATR-IR Spectra

Instrument Name
Bruker Tensor 27 FT-IR
Technique
ATR-Neat (DuraSamplIR II)
Source of Spectrum
Bio-Rad Laboratories, Inc.
Source of Sample
TCI Chemicals India Pvt. Ltd.
Catalog Number
M1364
Lot Number
X3E2L-ED
Copyright
Copyright © 2015-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

4.3 Raman Spectra

Instrument Name
Bruker MultiRAM Stand Alone FT-Raman Spectrometer
Technique
FT-Raman
Source of Spectrum
Bio-Rad Laboratories, Inc.
Source of Sample
TCI Chemicals India Pvt. Ltd.
Catalog Number
M1364
Lot Number
X3E2L-ED
Copyright
Copyright © 2015-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 WIPO PATENTSCOPE

7.3 Chemical Co-Occurrences in Patents

7.4 Chemical-Disease Co-Occurrences in Patents

8 Biological Test Results

8.1 BioAssay Results

9 Classification

9.1 ChemIDplus

9.2 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA DSSTox
    Benzoic acid, 3-methoxy-2-nitro-, methyl ester
    https://comptox.epa.gov/dashboard/DTXSID10201147
  3. Japan Chemical Substance Dictionary (Nikkaji)
  4. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    Benzoic acid, 3-methoxy-2-nitro-, methyl ester
    http://www.nist.gov/srd/nist1a.cfm
  5. SpectraBase
    Benzoic acid, 3-methoxy-2-nitro-, methyl ester
    https://spectrabase.com/spectrum/Keb83jGqUyK
    Benzoic acid, 3-methoxy-2-nitro-, methyl ester
    https://spectrabase.com/spectrum/G5MuoW7BZ6Y
    Methyl 3-methoxy-2-nitrobenzoate
    https://spectrabase.com/spectrum/2k8EsvalJGm
    Methyl 3-methoxy-2-nitrobenzoate
    https://spectrabase.com/spectrum/KWLsubDpd20
    Methyl 3-methoxy-2-nitrobenzoate
    https://spectrabase.com/spectrum/9m2yQluyRuS
  6. Wikidata
    Methyl 3-methoxy-2-nitrobenzoate
    https://www.wikidata.org/wiki/Q72492643
  7. PubChem
  8. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  9. PATENTSCOPE (WIPO)
CONTENTS