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Benzenemethanol, a-[(1R)-1-(dibutylamino)ethyl]-, (aS)-

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Name

Benzenemethanol, a-[(1R)-1-(dibutylamino)ethyl]-, (aS)-

EINECS N/A
CAS No. 114389-70-7 Density 0.952 g/cm3
PSA 23.47000 LogP 4.01070
Solubility N/A Melting Point N/A
Formula C17H29NO Boiling Point 373.6 °C at 760 mmHg
Molecular Weight 263.423 Flash Point 139.9 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 114389-70-7 ((-)-ALPHA-[1-(DIBUTYLAMINO)ETHYL]BENZYL ALCOHOL) Hazard Symbols IrritantXi
Synonyms

Benzenemethanol,a-[1-(dibutylamino)ethyl]-,[S-(R*,S*)]-;(1S,2R)-(-)-(N,N-Dibutylamino)-1-phenyl-1-propanol;(1S,2R)-(-)-2-(N,N-Dibutylamino)-1-phenylpropan-1-ol;(1S,2R)-(-)-2-Dibutylamino-1-phenyl-1-propanol;(1S,2R)-(N,N-Dibutylamino)-1-phenyl-1-propanol;

Article Data 4

Benzenemethanol, a-[(1R)-1-(dibutylamino)ethyl]-, (aS)- Specification

The Benzenemethanol, a-[(1R)-1-(dibutylamino)ethyl]-, (aS)-, with its CAS registry number 114389-70-7, has the systematic name of (1S,2R)-2-(dibutylamino)-1-phenylpropan-1-ol. With its molecular formula of C17H29NO and the molecular weight of 263.42, it is a kind of yellow or green transparent sticky liquid, and 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 strong oxidizer.
 
The characteristics of Benzenemethanol, a-[(1R)-1-(dibutylamino)ethyl]-, (aS)- 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 Å2; (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 dealing with this chemical, you should be cautious. For being irritating to eyes, respiratory system and skin, this chemical may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable protective clothing while using it.

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-/m1/s1
(3)InChIKey:BRRGNOFUBFINSX-NVXWUHKLBC
(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-/m1/s1
(5)Std. InChIKey:BRRGNOFUBFINSX-NVXWUHKLSA-N

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