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| CAS No.: | 17408-16-1 |
|---|---|
| Name: | 3-Nitropropiophenone |
| Article Data: | 21 |
| Molecular Structure: | |
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|
|
| Formula: | C9H9NO3 |
| Molecular Weight: | 179.175 |
| Synonyms: | 3-Nitropropiophenone;Propiophenone,3'-nitro- (6CI,7CI,8CI);NSC 142328;m-Nitropropiophenone; |
| EINECS: | 241-435-8 |
| Density: | 1.199 g/cm3 |
| Melting Point: | 98-101 °C |
| Boiling Point: | 254.5 °C at 760 mmHg |
| Flash Point: | 106.3 °C |
| Appearance: | light yellow or white crystalline powder |
| Hazard Symbols: |
 Xi,  Xn
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 22-24/25-36-26 |
| PSA: | 62.89000 |
| LogP: | 2.71070 |
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Specification
The 1-Propanone,1-(3-nitrophenyl)- is an organic compound with the formula C9H9NO3. The IUPAC name of this chemical is 1-(3-nitrophenyl)propan-1-one. With the CAS registry number 17408-16-1 and EINECS 241-435-8, it is also named as 3'-Nitropropiophenone. The product's categories are Carbonyl Compounds; Aromatic Propiophenones (substituted); Carbonyl Compounds; Ketones.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.02; (4)ACD/LogD (pH 7.4): 2.02; (5)ACD/BCF (pH 5.5): 20.24; (6)ACD/BCF (pH 7.4): 20.24; (7)ACD/KOC (pH 5.5): 299.65; (8)ACD/KOC (pH 7.4): 299.65; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 62.89 Å2; (13)Index of Refraction: 1.548; (14)Molar Refractivity: 47.45 cm3; (15)Molar Volume: 149.3 cm3; (16)Surface Tension: 45.4 dyne/cm; (17)Enthalpy of Vaporization: 49.2 kJ/mol; (18)Vapour Pressure: 0.0171 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Tautomer Count: 2; (21)Exact Mass: 179.058243; (22)MonoIsotopic Mass: 179.058243; (23)Topological Polar Surface Area: 62.9; (24)Heavy Atom Count: 13; (25)Complexity: 209.
Uses of 1-Propanone,1-(3-nitrophenyl)-: It can react with formic acid ethyl ester to get 2-hydroxymethylene-1-(3-nitrophenyl)propan-1-one. This reaction needs reagent 1,8-diazabicyclo<5.4.0>undec-7-ene (DBU) at temperature of 70 °C. The reaction time is 24 hours. The yield is 49.5%.
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When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. So people should not breathe dust and avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.
People can use the following data to convert to the molecule structure.
1. SMILES:O=[N+]([O-])c1cc(C(=O)CC)ccc1
2. InChI:InChI=1/C9H9NO3/c1-2-9(11)7-4-3-5-8(6-7)10(12)13/h3-6H,2H2,1H3
3. InChIKey:VSPOTMOYDHRALZ-UHFFFAOYAT