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CAS No.: | 1022985-41-6 |
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Name: | (R)-2-methyl-4-nitrobutan-1-ol |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C5H11NO3 |
Molecular Weight: | 133.14574 |
Synonyms: | (2R)-2-Methyl-4-nitrobutan-1-ol; |
Density: | 1.094 g/cm3 |
Boiling Point: | 224.313 °C at 760 mmHg |
Flash Point: | 98.985 °C |
PSA: | 66.05000 |
LogP: | 0.80480 |
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The 1-Butanol,2-methyl-4-nitro-, (2R)-, with the CAS registry number 1022985-41-6, is also known as (R)-2-Methyl-4-nitrobutan-1-ol. This chemical's molecular formula is C5H11NO3 and molecular weight is 133.14574. What's more, both its IUPAC name and systematic name are the same which is called (2R)-2-Methyl-4-nitrobutan-1-ol.
Physical properties about 1-Butanol,2-methyl-4-nitro-, (2R)- are: (1)ACD/LogP: 0.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.177; (4)ACD/LogD (pH 7.4): 0.146; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 29.705; (8)ACD/KOC (pH 7.4): 27.659; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 66.05 Å2; (13)Index of Refraction: 1.45; (14)Molar Refractivity: 32.729 cm3; (15)Molar Volume: 121.731 cm3; (16)Surface Tension: 38.761 dyne/cm; (17)Density: 1.094 g/cm3; (18)Flash Point: 98.985 °C; (19)Enthalpy of Vaporization: 53.579 kJ/mol; (20)Boiling Point: 224.313 °C at 760 mmHg; (21)Vapour Pressure: 0.018 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: C[C@H](CC[N+](=O)[O-])CO
(2) InChI: InChI=1/C5H11NO3/c1-5(4-7)2-3-6(8)9/h5,7H,2-4H2,1H3/t5-/m1/s1
(3) InChIKey: CZUKMJNCZHVKEK-RXMQYKEDBF