ETHYL 3-ISOCYANATOPROPIONATE

The CAS register number of Propanoic acid,3-isocyanato-, ethyl ester is 5100-34-5. It also can be called as 3-Isocyanatopropanoic acidethyl ester and the IUPAC name about this chemical is ethyl 3-isocyanatopropanoate. The molecular formula about this chemical is C₆H₉NO₃ and the molecular weight is 143.14. It belongs to the following product categories which include Isocyanates; Nitrogen Compounds; Organic Building Blocks and so on.

Physical properties about Propanoic acid,3-isocyanato-, ethyl ester are: (1)ACD/LogP: 1.63; (2)ACD/LogD (pH 5.5): 1.63; (3)ACD/LogD (pH 7.4): 1.63; (4)ACD/BCF (pH 5.5): 10.2; (5)ACD/BCF (pH 7.4): 10.2; (6)ACD/KOC (pH 5.5): 183.49; (7)ACD/KOC (pH 7.4): 183.49; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 55.73 Å²; (11)Index of Refraction: 1.452; (12)Molar Refractivity: 36.15 cm³; (13)Molar Volume: 133.8 cm³; (14)Polarizability: 14.33x10^-24cm³; (15)Surface Tension: 36.3 dyne/cm; (16)Density: 1.06 g/cm³; (17)Flash Point: 76.3 °C; (18)Enthalpy of Vaporization: 42.75 kJ/mol; (19)Boiling Point: 191.3 °C at 760 mmHg; (20)Vapour Pressure: 0.517 mmHg at 25 °C.

Uses of Propanoic acid,3-isocyanato-, ethyl ester: it can be used to produce 3-[1-(2-dimethylamino-ethylcarbamoyl)-5,6-dimethyl-6H-pyrido[4,3-b]carbazol-9-yloxycarbonylamino]-propionic acid ethyl ester with 9-hydroxy-5,6-dimethyl-6H-pyrido[4,3-b]carbazole-1-carboxylic acid (2-dimethylamino-ethyl)-amide. This reaction will need reagent of 1,8-diazabicylo<5.4.0)>undec-7-ene, pyridine. The reaction time is 16 hours with reaction temperature of 50 °C. The yield is about 92%.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. If you want to use this chemical, wear protective clothing and suitable gloves and eye/face protection. When you are using it, do not breathe vapour. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. It is stable under normal temperature and pressure. If you want to store it, avoid contact with light in the temperature 0-6 °C. You should keep the container tightly sealed in dry, cool places.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)CC/N=C=O
(2)InChI: InChI=1/C6H9NO3/c1-2-10-6(9)3-4-7-5-8/h2-4H2,1H3
(3)InChIKey: XBSGYVHOINMTIM-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C6H9NO3/c1-2-10-6(9)3-4-7-5-8/h2-4H2,1H3
(5)Std. InChIKey: XBSGYVHOINMTIM-UHFFFAOYSA-N