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CAS No.: | 54127-58-1 |
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Name: | 3-(benzylamino)propane-1,2-diol |
Article Data: | 8 |
Molecular Structure: | |
Formula: | C10H15NO2 |
Molecular Weight: | 181.235 |
Synonyms: | 1,2-Propanediol,3-(benzylamino)- (7CI);3-(Benzylamino)-1,2-propanediol;3-[(Phenylmethyl)amino]-1,2-propanediol; |
EINECS: | 258-986-5 |
Density: | 1.136 g/cm3 |
Boiling Point: | 361.3 °C at 760 mmHg |
Flash Point: | 162.4 °C |
PSA: | 52.49000 |
LogP: | 0.52030 |
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The 1,2-Propanediol,3-[(phenylmethyl)amino]-, with the CAS registry number 54127-58-1, is also known as 3-[(Phenylmethyl)amino]-1,2-propanediol. Its EINECS number is 258-986-5. This chemical's molecular formula is C10H15NO2 and molecular weight is 181.23. What's more, its systematic name is 3-(Benzylamino)propane-1,2-diol.
Physical properties of 1,2-Propanediol,3-[(phenylmethyl)amino]- are: (1)ACD/LogP: 0.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.26; (4)ACD/LogD (pH 7.4): -0.65; (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): 3.15; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 21.7 Å2; (13)Index of Refraction: 1.561; (14)Molar Refractivity: 51.69 cm3; (15)Molar Volume: 159.4 cm3; (16)Polarizability: 20.49×10-24cm3; (17)Surface Tension: 49.1 dyne/cm; (18)Density: 1.136 g/cm3; (19)Flash Point: 162.4 °C; (20)Enthalpy of Vaporization: 64.05 kJ/mol; (21)Boiling Point: 361.3 °C at 760 mmHg; (22)Vapour Pressure: 7.51E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)CNCC(CO)O
(2)InChI: InChI=1S/C10H15NO2/c12-8-10(13)7-11-6-9-4-2-1-3-5-9/h1-5,10-13H,6-8H2
(3)InChIKey: CGBQPTYOFPMKAL-UHFFFAOYSA-N