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| CAS No.: | 96567-93-0 |
|---|---|
| Name: | 1-Benzyl-3-methylpyrrolidin-3-ol |
| Molecular Structure: | |
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| Formula: | C12H17NO |
| Molecular Weight: | 191.273 |
| Synonyms: | 1-BENZYL-3-METHYLPYRROLIDIN-3-OL |
| Density: | 1.102 g/cm3 |
| Boiling Point: | 291.9 °C at 760 mmHg |
| Flash Point: | 90.2 °C |
| PSA: | 23.47000 |
| LogP: | 1.58120 |
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- Total:19 Page 1 of 1 1
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Specification
The systematic name of this chemical is 1-benzyl-3-methylpyrrolidin-3-ol. With the CAS registry number 96567-93-0, it is also named as 3-pyrrolidinol, 3-methyl-1-(phenylmethyl)-. The formula is C12H17NO. When use it, people should be careful.
The other characteristics of 1-Benzyl-3-methylpyrrolidin-3-ol can be summarized as: (1)ACD/LogP: 1.34; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 4.64; (7)#H bond acceptors: 2; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 23.47 Å2; (11)Index of Refraction: 1.575; (12)Molar Refractivity: 57.38 cm3; (13)Molar Volume: 173.4 cm3; (14)Polarizability: 22.74×10-24 cm3; (15)Surface Tension: 46.9 dyne/cm; (16)Density: 1.102 g/cm3; (17)Flash Point: 90.2 °C; (18)Enthalpy of Vaporization: 56.12 kJ/mol; (19)Boiling Point: 291.9 °C at 760 mmHg; (20)Vapour Pressure: 0.000867 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:CC2(O)CCN(Cc1ccccc1)C2
2. InChI:InChI=1/C12H17NO/c1-12(14)7-8-13(10-12)9-11-5-3-2-4-6-11/h2-6,14H,7-10H2,1H3
3. InChIKey:SSWHTEXLCLEUBQ-UHFFFAOYAF
4. Std. InChI:InChI=1S/C12H17NO/c1-12(14)7-8-13(10-12)9-11-5-3-2-4-6-11/h2-6,14H,7-10H2,1H3
5. Std. InChIKey:SSWHTEXLCLEUBQ-UHFFFAOYSA-N