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119463-09-1

119463-09-1 | 3,5-Cyclohexadiene-1,2-dione, 1-oxime

CAS No: 119463-09-1 Catalog No: AG000IUA MDL No:

Product Description

Catalog Number:
AG000IUA
Chemical Name:
3,5-Cyclohexadiene-1,2-dione, 1-oxime
CAS Number:
119463-09-1
Molecular Formula:
C6H5NO2
Molecular Weight:
123.1094
IUPAC Name:
2-nitrosophenol
InChI:
InChI=1S/C6H5NO2/c8-6-4-2-1-3-5(6)7-9/h1-4,8H
InChI Key:
SEEZWGFVHCMHJF-UHFFFAOYSA-N
SMILES:
ON=C1C=CC=CC1=O
UNII:
U90H9A00OR

Properties

Complexity:
105  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
123.032g/mol
Formal Charge:
0
Heavy Atom Count:
9  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
123.111g/mol
Monoisotopic Mass:
123.032g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
49.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5  

Literature

Title Journal
H-bonding-assisted substituent effect. The Journal of organic chemistry 20100806
Unexpected reactivity of o-nitrosophenol with RCH(2)Br: C-H bond cleavage and annulation to benzoxazoles and benzoxazines (R = Alkynyl). Organic letters 20100219
Rearrangement and predissociation processes in negative molecular ions of nitrobenzenes. Journal of mass spectrometry : JMS 20100101
Vitamin E chemistry. Nitration of non-alpha-tocopherols: products and mechanistic considerations. The Journal of organic chemistry 20070817
Intramolecular hydrogen-bonding interactions in 2-nitrosophenol and nitrosonaphthols: ab initio, density functional, and nuclear magnetic resonance theoretical study. The journal of physical chemistry. A 20070802

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