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Benzoicacid, 3-isocyanato-, ethyl ester

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Name

Benzoicacid, 3-isocyanato-, ethyl ester

EINECS -0
CAS No. 67531-68-4 Density 1.12 g/cm3
PSA 55.73000 LogP 1.83060
Solubility N/A Melting Point N/A
Formula C10H9NO3 Boiling Point 286.9 °C at 760 mmHg
Molecular Weight 191.186 Flash Point 131.2 °C
Transport Information N/A Appearance N/A
Safety 26-27-37/39 Risk Codes 20/21/22-36/37/38-42
Molecular Structure Molecular Structure of 67531-68-4 (3-(ETHOXYCARBONYL)PHENYL ISOCYANATE) Hazard Symbols HarmfulXn
Synonyms

3-(Ethoxycarbonyl)phenylisocyanate;3-Carboethoxyphenyl isocyanate;3-Isocyanatobenzoic acid ethylester;Ethyl 3-isocyanatobenzoate;Ethyl m-isocyanatobenzoate;

Article Data 1

Benzoicacid, 3-isocyanato-, ethyl ester Specification

The Benzoicacid, 3-isocyanato-, ethyl ester, with the CAS registry number 67531-68-4, is also known as 3-Ethoxycarbonylphenyl isocyanate. It belongs to the product categories of Isocyanate; Isocyanates; Nitrogen Compounds; Organic Building Blocks. This chemical's molecular formula is C10H9NO3 and molecular weight is 191.18336. Its IUPAC name is called ethyl 3-isocyanatobenzoate. 

Physical properties of Benzoicacid, 3-isocyanato-, ethyl ester: (1)ACD/LogP: 3.15; (2)ACD/LogD (pH 5.5): 3.15; (3)ACD/LogD (pH 7.4): 3.15; (4)ACD/BCF (pH 5.5): 146.44; (5)ACD/BCF (pH 7.4): 146.44; (6)ACD/KOC (pH 5.5): 1235.34; (7)ACD/KOC (pH 7.4): 1235.34; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 4; (10)Index of Refraction: 1.524; (11)Molar Refractivity: 52.04 cm3; (12)Molar Volume: 169.9 cm3; (13)Surface Tension: 40.3 dyne/cm; (14)Density: 1.12 g/cm3; (15)Flash Point: 131.2 °C; (16)Enthalpy of Vaporization: 52.6 kJ/mol; (17)Boiling Point: 286.9 °C at 760 mmHg; (18)Vapour Pressure: 0.00257 mmHg at 25°C.

Uses of Benzoicacid, 3-isocyanato-, ethyl ester: it can be used to produce C24H26N6O6. This reaction will need reagent 4-dimethylaminopyridine and solvent CHCl3 with reaction time of 72 hours. The yield is about 37.4%.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health. It is harmful by inhalation, in contact with skin and if swallowed. In addition, it is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC(=O)C1=CC(=CC=C1)N=C=O
(2)InChI: InChI=1S/C10H9NO3/c1-2-14-10(13)8-4-3-5-9(6-8)11-7-12/h3-6H,2H2,1H3
(3)InChIKey: UPXGGIRFDZENRD-UHFFFAOYSA-N

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