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115651-77-9

Basic Information
CAS No.: 115651-77-9
Name: (1R,2S)-2-DI-N-BUTYLAMINO-1-PHENYL-1-PROPANOL
Article Data: 5
Molecular Structure:
Molecular Structure of 115651-77-9 ((1R,2S)-2-DI-N-BUTYLAMINO-1-PHENYL-1-PROPANOL)
Formula: C17H29NO
Molecular Weight: 263.423
Synonyms: Benzenemethanol,a-[1-(dibutylamino)ethyl]-,[R-(R*,S*)]-;(+)-N,N-Dibutylnorephedrine;(1R,2S)-(+)-2-(Dibutylamino)-1-phenyl-1-propanol;(1R,2S)-(+)-2-(N,N-Dibutylamino)-1-phenylpropan-1-ol;(1R,2S)-(+)-Dibutylnorephedrine;(1R,2S)-(+)-N,N-Dibutylnorephedrine;(1R,2S)-2-Dibutylamino-1-phenyl-1-propanol;
Density: 0.952 g/cm3
Boiling Point: 373.6 °C at 760 mmHg
Flash Point: 139.9 °C
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
PSA: 23.47000
LogP: 4.01070
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Specification

The Benzenemethanol, a-[(1S)-1-(dibutylamino)ethyl]-, (aR)-, with its CAS registry number 115651-77-9, has the systematic name of (1R,2S)-2-(dibutylamino)-1-phenylpropan-1-ol. Besides, this chemical has the molecular foumula of C17H29NO. In addition, it belongs to the product categories which include Amino Alcohols (Chiral); Asymmetric Synthesis; Chiral Building Blocks; Synthetic Organic Chemistry. When store it, you should keep it in the cool, dry and well-ventilated place, away from the oxidizing material, and this chemical will not decompose if follow the using and storage specifications.

The characteristics of Benzenemethanol, a-[(1S)-1-(dibutylamino)ethyl]-, (aR)- are as follows: (1)ACD/LogP: 4.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 3; (6)ACD/BCF (pH 7.4): 62; (7)ACD/KOC (pH 5.5): 12; (8)ACD/KOC (pH 7.4): 216; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 23.47 ; (13)Index of Refraction: 1.51; (14)Molar Refractivity: 82.716 cm3; (15)Molar Volume: 276.696 cm3; (16)Polarizability: 32.791×10-24cm3; (17)Surface Tension: 36.562 dyne/cm; (18)Density: 0.952 g/cm3; (19)Flash Point: 139.915 °C; (20)Enthalpy of Vaporization: 65.501 kJ/mol; (21)Boiling Point: 373.608 °C at 760 mmHg.

When you are using this chemical, you should be careful. For being irritating to eyes, respiratory system and skin, this chemical may cause inflammation to the skin or other mucous. Therefore, you should wear suitable protective clothing, and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:O[C@H](c1ccccc1)[C@@H](N(CCCC)CCCC)C
(2)InChI:InChI=1/C17H29NO/c1-4-6-13-18(14-7-5-2)15(3)17(19)16-11-9-8-10-12-16/h8-12,15,17,19H,4-7,13-14H2,1-3H3/t15-,17-/m0/s1
(3)InChIKey:BRRGNOFUBFINSX-RDJZCZTQBL
(4)Std. InChI:InChI=1S/C17H29NO/c1-4-6-13-18(14-7-5-2)15(3)17(19)16-11-9-8-10-12-16/h8-12,15,17,19H,4-7,13-14H2,1-3H3/t15-,17-/m0/s1
(5)Std. InChIKey:BRRGNOFUBFINSX-RDJZCZTQSA-N