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| CAS No.: | 69088-96-6 |
|---|---|
| Name: | 4-(3-AMINOPHENYL)-2-METHYL-3-BUTYN-2-OL |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C11H13NO |
| Molecular Weight: | 175.23 |
| Synonyms: | 1-(3-Aminophenyl)-3-methyl-1-butyn-3-ol;4-(3-Aminophenyl)-2-methyl-but-3-yn-2-ol; |
| EINECS: | 614-923-7 |
| Density: | 1.11 g/cm3 |
| Melting Point: | 120 °C |
| Boiling Point: | 340.2 °C at 760 mmHg |
| Flash Point: | 159.5 °C |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 46.25000 |
| LogP: | 1.97240 |
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Specification
The 3-Butyn-2-ol, 4-(3-aminophenyl)-2-methyl-, with the CAS registry number 69088-96-6, is also known as 1-(3-aminophenyl)-3-methyl-1-butyn-3-ol. It belongs to the product categories of Acetylenic Alcohols & Their Derivatives; Acetylenes. This chemical's molecular formula is C11H13NO and molecular weight is 175.23. What's more, its IUPAC name is 4-(3-Aminophenyl)-2-methylbut-3-yn-2-ol. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should be kept away from oxidant, light, heat source.
Physical properties about 3-Butyn-2-ol, 4-(3-aminophenyl)-2-methyl- are: (1)ACD/LogP: 1.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.73; (4)ACD/LogD (pH 7.4): 1.74; (5)ACD/BCF (pH 5.5): 11.98; (6)ACD/BCF (pH 7.4): 12.35; (7)ACD/KOC (pH 5.5): 204.08; (8)ACD/KOC (pH 7.4): 210.36; (9)#H bond acceptors: 2; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 12.47 Å2; (13)Index of Refraction: 1.591; (14)Molar Refractivity: 53.07 cm3; (15)Molar Volume: 156.8 cm3; (16)Polarizability: 21.03×10-24 cm3; (17)Surface Tension: 52.5 dyne/cm; (18)Density: 1.11 g/cm3; (19)Flash Point: 159.5 °C; (20)Enthalpy of Vaporization: 61.61 kJ/mol; (21)Boiling Point: 340.2 °C at 760 mmHg; (22)Vapour Pressure: 3.38E-05 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: C(#Cc1cc(N)ccc1)C(O)(C)C
(2) InChI: InChI=1/C11H13NO/c1-11(2,13)7-6-9-4-3-5-10(12)8-9/h3-5,8,13H,12H2,1-2H3
(3) InChIKey: DQPSETABKZMTEZ-UHFFFAOYAU