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| CAS No.: | 16618-67-0 |
|---|---|
| Name: | 3-BROMO-5-NITROANISOLE |
| Molecular Structure: | |
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| Formula: | C7H6BrNO3 |
| Molecular Weight: | 232.034 |
| Synonyms: | Anisole,3-bromo-5-nitro- (6CI,8CI);1-Bromo-3-methoxy-5-nitrobenzene;3-Bromo-5-methoxynitrobenzene;3-Bromo-5-nitroanisole;3-Methoxy-5-nitrophenylbromide; |
| Density: | 1.64 g/cm3 |
| Melting Point: | 86.0 to 90.0 °C |
| Boiling Point: | 295.303 °C at 760 mmHg |
| Flash Point: | 132.395 °C |
| PSA: | 55.05000 |
| LogP: | 2.88910 |
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Specification
The 1-Bromo-3-methoxy-5-nitrobenzene, with the CAS registry number 16618-67-0, is also called 3-Bromo-5-nitrophenyl methyl ether. It belongs to the product categories of Naphthyridine and Quinoline. And the molecular formula of the chemical is C7H6BrNO3.
The characteristics of 1-Bromo-3-methoxy-5-nitrobenzene are as followings: (1)ACD/LogP: 3.30; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 55.05 Å2; (7)Index of Refraction: 1.581; (8)Molar Refractivity: 47.167 cm3; (9)Molar Volume: 141.462 cm3; (10)Polarizability: 18.698×10-24cm3; (11)Surface Tension: 46.761 dyne/cm; (12)Density: 1.64 g/cm3; (13)Flash Point: 132.395 °C; (14)Enthalpy of Vaporization: 51.358 kJ/mol; (15)Boiling Point: 295.303 °C at 760 mmHg; (16)Vapour Pressure: 0.003 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: COc1cc(cc(Br)c1)[N+]([O-])=O
(2)InChI: InChI=1/C7H6BrNO3/c1-12-7-3-5(8)2-6(4-7)9(10)11/h2-4H,1H3
(3)InChIKey: MEQKSFQEPDRNEQ-UHFFFAOYAK