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1-Myristoyl-3-chloropropanediol (30557-03-0)

Identification
Name:1-Myristoyl-3-chloropropanediol
Synonyms:1-MYRISTOYL-3-CHLOROPROPANEDIOL;rac 1-Myristoyl-3-chloropropanediol
CAS:30557-03-0
Molecular Formula: C17H33ClO3
Molecular Weight: 320.89
InChI: InChI=1/C17H33ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h16,19H,2-15H2,1H3
Molecular Structure: (C17H33ClO3) 1-MYRISTOYL-3-CHLOROPROPANEDIOL;rac 1-Myristoyl-3-chloropropanediol
Properties
Density:0.997 g/cm3
Refractive index:1.465
Specification:

The cas register number of 1-Myristoyl-3-chloropropanediol is 30557-03-0. The Systematic name about this chemical is (3-chloro-2-hydroxy-propyl) tetradecanoate. Its chemical Properties is White Low-Melting Solid. 

Physical properties about 1-Myristoyl-3-chloropropanediol are: storage temp: (1)ACD/LogP: 6.15 ; (2)# of Rule of 5 Violations: 1 ; (3)ACD/LogD (pH 5.5): 6.147 ; (4)ACD/LogD (pH 7.4): 6.147 ; (5)ACD/BCF (pH 5.5): 27663.365; (6)ACD/BCF (pH 7.4): 27663.244; (7)ACD/KOC (pH 5.5): 52613.879; (8)ACD/KOC (pH 7.4): 52613.648; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 17; (12)Polar Surface Area: 46.53 Å2; (13)Index of Refraction: 1.465; (14)Molar Refractivity: 88.925 cm3; (15)Molar Volume: 321.9 cm3; (16)Surface Tension: 35.508 dyne/cm; (17)Density: 0.997 g/cm3; (18)Flash Point: 206.022 °C; (19)Enthalpy of Vaporization: 77.44 kJ/mol; (20)Boiling Point: 417.045 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1.SMILES: CCCCCCCCCCCCCC(=O)OCC(CCl)O
2.InChI: InChI=1/C17H33ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h16,19H,2-15H2,1H3 
3.InChIKey: WRPWLPGSBUPQNC-UHFFFAOYAW
4.Std. InChI: InChI=1S/C17H33ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h16,19H,2-15H2,1H3.

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