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| CAS No.: | 68208-25-3 |
|---|---|
| Name: | 3-AMINO-3-(3-CHLORO-PHENYL)-PROPAN-1-OL |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C9H12ClNO |
| Molecular Weight: | 185.65 |
| Synonyms: | 1-Propanol,3-amino-3-(m-chlorophenyl)- (7CI);3-(3-chlorophenyl)-DL-beta-alaninol;3-amino-3-(3-chlorophenyl)-1-propanol; |
| Density: | 1.216 g/cm3 |
| Boiling Point: | 327.9 °C at 760 mmHg |
| Flash Point: | 152.1 °C |
| PSA: | 46.25000 |
| LogP: | 2.42250 |
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- Total:31 Page 1 of 1 1
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Specification
The 3-Amino-3-(3-chlorophenyl)propan-1-ol, with the cas registry number 68208-25-3, is also called 3-(3-chlorophenyl)-DL-beta-alaninol. The molecular formula of the chemical is C9H12ClNO.
The characteristics of this chemical are as followings: (1)ACD/LogP: 1.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.75; (4)ACD/LogD (pH 7.4): -0.36; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 2.97; (9)#H bond acceptors: 2; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 12.47 Å2; (13)Index of Refraction: 1.574; (14)Molar Refractivity: 50.4 cm3; (15)Molar Volume: 152.6 cm3; (16)Polarizability: 19.98×10-24cm3; (17)Surface Tension: 49 dyne/cm; (18)Density: 1.216 g/cm3; (19)Flash Point: 152.1 °C; (20)Enthalpy of Vaporization: 60.2 kJ/mol; (21)Boiling Point: 327.9 °C at 760 mmHg; (22)Vapour Pressure: 7.93E-05 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1cc(ccc1)C(N)CCO
(2)InChI: InChI=1/C9H12ClNO/c10-8-3-1-2-7(6-8)9(11)4-5-12/h1-3,6,9,12H,4-5,11H2
(3)InChIKey: YQMOQQKIRFWPQL-UHFFFAOYAZ