1,2-Propanediol,3-[(phenylmethyl)amino]- supplier

Name
3-(benzylamino)propane-1,2-diol
EINECS 258-986-5
CAS No. 54127-58-1
Article Data8
CAS DataBase
Density 1.136 g/cm³
Solubility
Melting Point
Formula C₁₀H₁₅NO₂
Boiling Point 361.3 °C at 760 mmHg
Molecular Weight 181.235
Flash Point 162.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1,2-Propanediol,3-(benzylamino)- (7CI);3-(Benzylamino)-1,2-propanediol;3-[(Phenylmethyl)amino]-1,2-propanediol;
PSA 52.49000
LogP 0.52030

1,2-Propanediol,3-[(phenylmethyl)amino]- Specification

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

Product Name

3-(benzylamino)propane-1,2-diol

1,2-Propanediol,3-[(phenylmethyl)amino]- Specification

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