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3-NITRO BENZALDEHYDE
CAS:
49-61-6
MW:
0
MF:
C7H5NO3
 
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Names and ldentifier
Properties
Computational chemical data
Realated Product Infomation
1. Names and Identifiers
1.1 Name
3-NITRO BENZALDEHYDE
1.2 CAS No.
49-61-6
1.3 CID
7449
1.4 Molecular Formula
C7H5NO3
1.5 Inchi
InChI=1S/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H
1.6 InChkey
ZETIVVHRRQLWFW-UHFFFAOYSA-N
1.7 Canonical Smiles
[O-][N+](=O)C1=CC(C=O)=CC=C1
1.8 Isomers Smiles
[O-][N+](=O)C1=CC(C=O)=CC=C1
2. Properties
2.1 VaporPhaseIRSpectra
DIGILAB FTS-14
3. Computed Properties
Molecular Weight:
0g/mol
Molecular Formula:
C
7
H
5
NO
3
Compound Is Canonicalized:
True
XLogP3-AA:
151.026943022
Monoisotopic Mass:
151.026943022
Complexity:
164
Rotatable Bond Count:
1
Hydrogen Bond Donor Count:
0
Hydrogen Bond Acceptor Count:
3
Topological Polar Surface Area:
62.9
Heavy Atom Count::
11
Defined Atom Stereocenter Count:
0
Undefined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Isotope Atom Count:
0
Covalently-Bonded Unit Count:
1
CACTVS Substructure Key Fingerprint:
AAADcYBiMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAEAAAADAihmAIwwIAQQACJAixSwwCCAAAkAgAoiAEAZMoIIDKAlZGAIQBggAAIyYcciACOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==
4. Toltal 1 Suppliers
View more
SHANGHAI BANGCHENG CHEMICAL Co.,Ltd.
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Update Time:
2019/11/25
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5. Realated Product Infomation
4-METHOXY-2-NITRO-BENZALDEHYDE
cas:22996-21-0
4-FLUORO-2-NITRO-BENZALDEHYDE
cas:2923-96-8
4-BROMO-3-NITRO-BENZALDEHYDE
cas:163596-75-6
2-NITRO 5-BROMO-BENZALDEHYDE
cas:20357-20-4
2-HYDROXY-4-NITRO-BENZALDEHYDE
cas:2460-58-4
3-FLUORO-4-NITRO-BENZALDEHYDE
cas:160538-51-2
1. Names and Identifiers
1.1 Name
1.2 CAS No.
1.3 Molecular Formula
1.4 Inchi
1.5 InChkey
1.6 Canonical Smiles
1.7 Isomers Smiles
2. Properties
2.1 VaporPhaseIRSpectra
3.
Computational chemical data
4.
Toltal 1 Suppliers
5.
Realated Product Infomation
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