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6665-98-1

Basic Information
CAS No.: 6665-98-1
Name: 3-Nitrocatechol
Article Data: 34
Molecular Structure:
Molecular Structure of 6665-98-1 (3-Nitrocatechol)
Formula: C6H5 N O4
Molecular Weight: 155.11
Synonyms: Pyrocatechol,3-nitro- (6CI,7CI,8CI); 1,2-Dihydroxy-3-nitrobenzene;2,3-Dihydroxynitrobenzene; 2-Hydroxy-3-nitrophenol; 3-Nitro-1,2-benzenediol;3-Nitrocatechol; 3-Nitropyrocatechol; NSC 407241
Density: 1.58g/cm3
Boiling Point: 268.6°C at 760 mmHg
Flash Point: 123.7°C
Solubility: 14.88g/L(20.5 oC)
PSA: 86.28000
LogP: 1.52920
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    Molecular Formula C6H5NO4 Molecular Weight 155.11 CAS Registry Number 6665-98-1 Molecular FormulaC6H5NO4Molecular Weight155.11C…

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Chemistry

Molecular Structure of 3-Nitro-1,2-benzenediol (CAS NO.6665-98-1):

IUPAC Name: 3-Nitrobenzene-1,2-diol
Canonical SMILES: C1=CC(=C(C(=C1)O)O)[N+](=O)[O-]
InChI: InChI=1S/C6H5NO4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H 
InChIKey: YHKWFDPEASWKFQ-UHFFFAOYSA-N
Molecular Weight: 155.1082 [g/mol]
Molecular Formula: C6H5NO4
XLogP3: 1.2
H-Bond Donor: 2
H-Bond Acceptor: 4
Rotatable Bond Count: 0
Tautomer Count: 13
Exact Mass: 155.021858
MonoIsotopic Mass: 155.021858
Topological Polar Surface Area: 86.3
Heavy Atom Count: 11
Complexity: 155
Index of Refraction: 1.667 
Molar Refractivity: 36.56 cm3 
Molar Volume: 98.1 cm3
Surface Tension: 79.2 dyne/cm 
Density: 1.58 g/cm3 
Flash Point: 123.7 °C 
Enthalpy of Vaporization: 52.71 kJ/mol 
Boiling Point: 268.6 °C at 760 mmHg 
Vapour Pressure: 0.00461 mmHg at 25 °C 

Specification

 3-Nitro-1,2-benzenediol (CAS NO.6665-98-1), its Synonyms are 3-Nitro-benzene-1,2-diol ; 3-Nitrocatechol ; 1,2-Benzenediol, 3-nitro- .