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1-(((4-Nitrophenyl)imino)methyl)naphthalen-2-ol

PubChem CID
626145
Structure
1-(((4-Nitrophenyl)imino)methyl)naphthalen-2-ol_small.png
1-(((4-Nitrophenyl)imino)methyl)naphthalen-2-ol_3D_Structure.png
1-(((4-Nitrophenyl)imino)methyl)naphthalen-2-ol__Crystal_Structure.png
Molecular Formula
Synonyms
  • 1039-83-4
  • 1-(((4-Nitrophenyl)imino)methyl)naphthalen-2-ol
  • MLS000590229
  • 1-[(E)-[(4-nitrophenyl)imino]methyl]naphthalen-2-ol
  • SMR000217280
Molecular Weight
292.29 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-28
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-(((4-Nitrophenyl)imino)methyl)naphthalen-2-ol.png

1.2 3D Conformer

1.3 Crystal Structures

1 of 3
View All
COD Number
Associated Article
Özek, Arzu; Yüce, Süheyla; Albayrak, Çiǧdem; Odabaşoǧlu, Mustafa; Büyükgüngör, Orhan. 1-[(4-Nitrophenylamino)methylene]naphthalen-2(1H)-one. Acta Crystallographica Section E 2004;60(5):o826-o827. DOI: 10.1107/S1600536804008864
Crystal Structure Depiction
Crystal Structure Depiction
Hermann-Mauguin space group symbol
P 1 21/c 1
Hall space group symbol
-P 2ybc
Space group number
14
a
8.0124 Å
b
7.3743 Å
c
22.690 Å
α
90.00 °
β
93.043 °
γ
90.00 °
Z
4
Z'
1
Residual factor
0.1109

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(4-nitrophenyl)iminomethyl]naphthalen-2-ol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C17H12N2O3/c20-17-10-5-12-3-1-2-4-15(12)16(17)11-18-13-6-8-14(9-7-13)19(21)22/h1-11,20H
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

C1=CC=C2C(=C1)C=CC(=C2C=NC3=CC=C(C=C3)[N+](=O)[O-])O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C17H12N2O3
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

1039-83-4

2.3.2 European Community (EC) Number

2.3.3 ChEMBL ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
292.29 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
3.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
292.08479225 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
292.08479225 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
78.4 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
22
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
413
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)

3.2 Experimental Properties

3.2.1 Solubility

30.5 [ug/mL] (The mean of the results at pH 7.4)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

NIST Number
274027
Library
Main library
Total Peaks
229
m/z Top Peak
292
m/z 2nd Highest
291
m/z 3rd Highest
245
Thumbnail
Thumbnail

6 Chemical Vendors

7 Safety and Hazards

7.1 Hazards Identification

7.1.1 GHS Classification

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statement Codes

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

(The corresponding statement to each P-code can be found at the GHS Classification page.)

ECHA C&L Notifications Summary

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

7.1.2 Hazard Classes and Categories

Skin Irrit. 2 (100%)

Eye Irrit. 2 (100%)

STOT SE 3 (100%)

8 Literature

8.1 Consolidated References

8.2 Springer Nature References

8.3 Chemical Co-Occurrences in Literature

9 Biological Test Results

9.1 BioAssay Results

10 Classification

10.1 UN GHS Classification

10.2 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. Burnham Center for Chemical Genomics
  2. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  3. Crystallography Open Database (COD)
    LICENSE
    All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.
    https://creativecommons.org/publicdomain/zero/1.0/
  4. European Chemicals Agency (ECHA)
    LICENSE
    Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
    https://echa.europa.eu/web/guest/legal-notice
  5. 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
    2-Naphthol, 1-(4-nitrophenylimino)methyl-
    http://www.nist.gov/srd/nist1a.cfm
  6. Springer Nature
  7. PubChem
  8. GHS Classification (UNECE)
  9. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS