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637-62-7

Basic Information
CAS No.: 637-62-7
Name: 4-NITROSOPHENOL
Article Data: 35
Molecular Structure:
Molecular Structure of 637-62-7 (4-NITROSOPHENOL)
Formula: C6H5NO2
Molecular Weight: 123.111
Synonyms: 2,5-Cyclohexadiene-1,4-dione,monooxime (9CI);p-Benzoquinone, monooxime (6CI,7CI,8CI);1,4-Benzoquinone4-oxime;NSC 239647;Quinone 4-oxime;Quinone monooxime;p-Benzoquinone4-oxime;p-Benzoquinone monoxime;p-Benzoquinone oxime;p-Quinone monooxime;p-Quinone monoxime;
Density: 1.23 g/cm3
Melting Point: 216 °C
Boiling Point: 265.9 °C at 760 mmHg
Flash Point: 114.6 °C
PSA: 49.66000
LogP: 0.51170
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Specification

The 2,5-Cyclohexadiene-1,4-dione,1-oxime, with the CAS registry number 637-62-7, is also known as p-Quinone monoxime. This chemical's classification codes are Drug / Therapeutic Agent; Mutation Data. This chemical's molecular formula is C6H5NO2. Its IUPAC name is called 4-nitrosophenol.

Physical properties of 2,5-Cyclohexadiene-1,4-dione,1-oxime: (1)ACD/LogP: 1.27; (2)ACD/LogD (pH 5.5): 1.23; (3)ACD/LogD (pH 7.4): 0.31; (4)ACD/BCF (pH 5.5): 4.95; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 106.33; (7)ACD/KOC (pH 7.4): 12.67; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.564; (12)Molar Refractivity: 32.4 cm3; (13)Molar Volume: 99.6 cm3; (14)Surface Tension: 48 dyne/cm; (15)Density: 1.23 g/cm3; (16)Flash Point: 114.6 °C; (17)Enthalpy of Vaporization: 52.41 kJ/mol; (18)Boiling Point: 265.9 °C at 760 mmHg; (19)Vapour Pressure: 0.00544 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC=C1N=O)O
(2)InChI: InChI=1S/C6H5NO2/c8-6-3-1-5(7-9)2-4-6/h1-4,8H
(3)InChIKey: JSTCPNFNKICNNO-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 260mg/kg (260mg/kg)   Journal of Medicinal Chemistry. Vol. 21, Pg. 11, 1978.