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CAS No.: | 31872-76-1 |
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Name: | 1-Bromo-2-methoxy-3-nitro-benzene |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C7H6BrNO3 |
Molecular Weight: | 232.0314 |
Synonyms: | Benzene, 1-bromo-2-methoxy-3-nitro-; |
Density: | 1.64 g/cm3 |
Melting Point: | 39-40℃ |
Boiling Point: | 296.418 °C at 760 mmHg |
Flash Point: | 133.069 °C |
PSA: | 67.94000 |
LogP: | 2.28410 |
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The 1-Bromo-2-methoxy-3-nitro-benzene, with the CAS registry number 31872-76-1, is also known as Benzene, 1-bromo-2-methoxy-3-nitro-. This chemical's molecular formula is C7H6BrNO3 and molecular weight is 232.0314. What's more, its systematic name is called 1-Bromo-2-methoxy-3-nitrobenzene.
Physical properties about 1-Bromo-2-methoxy-3-nitro-benzene are: (1)ACD/LogP: 2.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 23; (6)ACD/BCF (pH 7.4): 23; (7)ACD/KOC (pH 5.5): 333; (8)ACD/KOC (pH 7.4): 333; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 55.05 Å2; (13)Index of Refraction: 1.581; (14)Molar Refractivity: 47.167 cm3; (15)Molar Volume: 141.462 cm3; (16)Surface Tension: 46.761 dyne/cm; (17)Density: 1.64 g/cm3; (18)Flash Point: 133.069 °C; (19)Enthalpy of Vaporization: 51.473 kJ/mol; (20)Boiling Point: 296.418 °C at 760 mmHg; (21)Vapour Pressure: 0.003 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: COc1c(cccc1Br)N(=O)=O
(2) InChI: InChI=1/C7H6BrNO3/c1-12-7-5(8)3-2-4-6(7)9(10)11/h2-4H,1H3
(3) InChIKey: YAYBLVOBUIXMQY-UHFFFAOYAE