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CAS 127172-22-9 chemical formula,CAS 127172-22-9 MSDS,CAS 127172-22-9 chemical properties

CAS Number 127172-22-9
chem name 1-(3,4-Dimethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one
formula C13H17NO3
structure
synonyms 1-(3,4-Dimethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one's synonyms wait for the update
properties

CAS Number 127172-22-9 properties (MSDS)

Specification

The 1-(3,4-Dimethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one has CAS registry number 127172-22-9. Its molecular formula is C13H17NO3 and molecular weight is 235.279.

Physical properties about the 1-(3,4-Dimethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one are: (1)ACD/LogP: 2.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.61; (4)ACD/LogD (pH 7.4): 2.5; (5)ACD/BCF (pH 5.5): 5.87; (6)ACD/BCF (pH 7.4): 45.55; (7)ACD/KOC (pH 5.5): 67.08; (8)ACD/KOC (pH 7.4): 520.79; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 38.77 Å2; (13)Index of Refraction: 1.525; (14)Molar Refractivity: 67.31 cm3; (15)Molar Volume: 219.3 cm3; (16)Surface Tension: 36.1 dyne/cm; (17)Density: 1.072 g/cm3; (18)Flash Point: 167.2 °C; (19)Enthalpy of Vaporization: 59.77 kJ/mol; (20)Boiling Point: 352.9 °C at 760 mmHg; (21)Vapour Pressure: 3.73E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c1cc(OC)c(OC)cc1)C=CN(C)C
(2) InChI: InChI=1/C13H17NO3/c1-14(2)8-7-11(15)10-5-6-12(16-3)13(9-10)17-4/h5-9H,1-4H3
(3) InChIKey: SUPCYQIUOSDKPA-UHFFFAOYAK