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| CAS No.: | 150760-95-5 |
|---|---|
| Name: | CYANOMETHYL FORMATE |
| Molecular Structure: | |
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|
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| Formula: | C3H3NO2 |
| Molecular Weight: | 85.0623 |
| Synonyms: | Acetonitrile,(formyloxy)- (9CI);Cyanomethyl formate;O-Formylhydroxyacetonitrile; |
| Density: | 1.132 g/cm3 |
| Boiling Point: | 170.2 °C at 760 mmHg |
| Flash Point: | 65.2 °C |
| Appearance: | Colorless to slightly yellow thick liquid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22 |
| Safety: | 36 |
| PSA: | 50.09000 |
| LogP: | 0.31888 |
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Specification
The CAS register number of Cyanomethyl formate is 150760-95-5. It also can be called as (Formyloxy)acetonitrile and the systematic name about this chemical is cyanomethyl formate. The molecular formula about this chemical is C3H3NO2 and the molecular weight is 85.06. This chemical is harmful by inhalation, in contact with skin and if swallowed. When you are using it, wear suitable protective clothing.
Physical properties about Cyanomethyl formate are: (1)ACD/LogP: -0.76; (2)ACD/LogD (pH 5.5): -0.76; (3)ACD/LogD (pH 7.4): -0.76; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 9.23; (7)ACD/KOC (pH 7.4): 9.23; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 50.09Å2; (11)Index of Refraction: 1.389; (12)Molar Refractivity: 17.79 cm3; (13)Molar Volume: 75.1 cm3; (14)Polarizability: 7.05x10-24cm3; (15)Surface Tension: 39.5 dyne/cm; (16)Enthalpy of Vaporization: 40.66 kJ/mol; (17)Boiling Point: 170.2 °C at 760 mmHg; (18)Vapour Pressure: 1.48 mmHg at 25°C.
Preparation: this chemical can be prepared by chloroacetonitrile and formic acid ; potassium formate. This reaction will need reagent KI and solvent tetrahydrothiophene 1,1-dioxide. The reaction time is 4 hour(s) with reaction temperature of 100 ℃. The yield is about 76%.
Uses of Cyanomethyl formate: it can be used to produce 4-Fluor-3-chlor-formanilid with 3-chloro-4-fluoro-aniline at ambient temperature. This reaction time is 6 hour(s).
You can still convert the following datas into molecular structure:
(1)SMILES: N#CCOC=O
(2)InChI: InChI=1/C3H3NO2/c4-1-2-6-3-5/h3H,2H2
(3)InChIKey: ZFLAEHBSVFWEHW-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C3H3NO2/c4-1-2-6-3-5/h3H,2H2
(5)Std. InChIKey: ZFLAEHBSVFWEHW-UHFFFAOYSA-N