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7-Nitroindole

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Name

7-Nitroindole

EINECS -0
CAS No. 6960-42-5 Density 1.425 g/cm3
PSA 61.61000 LogP 2.59930
Solubility slightly soluble in water Melting Point 94-98 °C(lit.)
Formula C8H6N2O2 Boiling Point 362.6 °C at 760 mmHg
Molecular Weight 162.148 Flash Point 173.1 °C
Transport Information N/A Appearance yellow crystalline powder
Safety 36/37-45 Risk Codes 68
Molecular Structure Molecular Structure of 6960-42-5 (7-Nitroindole) Hazard Symbols HarmfulXn
Synonyms

5-20-07-00044 (Beilstein Handbook Reference);7-Nitro-1H-indole;1H-Indole, 7-nitro-;7-nitro-1H-indole;1H-Indole, 7-nitro- (9CI);

Article Data 19

7-Nitroindole Specification

The 7-Nitroindole, with the CAS registry number 6960-42-5, has the systematic name of 7-nitro-1H-indole. And the molecular formula of this chemical is C8H6N2O2. It is a kind of yellow crystalline powder, and belongs to the following product categories: Blocks; Indoles Oxindoles; Nitro Compounds; Indoles and derivatives; Indole Derivative; Pyrroles & Indoles; Indole; Indoles; Simple Indoles; Pyrroles & Indoles; Building Blocks; Heterocyclic Building Blocks.

The physical properties of 7-Nitroindole are as following: (1)ACD/LogP: 2.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.63; (4)ACD/LogD (pH 7.4): 2.63; (5)ACD/BCF (pH 5.5): 58.98; (6)ACD/BCF (pH 7.4): 58.98; (7)ACD/KOC (pH 5.5): 644.27; (8)ACD/KOC (pH 7.4): 644.27; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 50.75 Å2; (13)Index of Refraction: 1.723; (14)Molar Refractivity: 45.07 cm3; (15)Molar Volume: 113.7 cm3; (16)Polarizability: 17.86×10-24cm3; (17)Surface Tension: 67.7 dyne/cm; (18)Density: 1.425 g/cm3; (19)Flash Point: 173.1 °C; (20)Enthalpy of Vaporization: 58.46 kJ/mol; (21)Boiling Point: 362.6 °C at 760 mmHg; (22)Vapour Pressure: 3.98E-05 mmHg at 25°C.

You should be cautious while dealing with this chemical. It has possible risk of irreversible effects. Therefore, you had better take the following instructions: Wear suitable protective clothing and gloves, and in case of accident or if you feel unwell, seek medical advice immediately (show label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc2cc[nH]c2c(c1)[N+](=O)[O-]
(2)InChI: InChI=1/C8H6N2O2/c11-10(12)7-3-1-2-6-4-5-9-8(6)7/h1-5,9H
(3)InChIKey: LZJGQIVWUKFTRD-UHFFFAOYAB

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