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4740-22-1

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Basic Information
CAS No.: 4740-22-1
Name: 2-AMINO-1-(4-NITROPHENYL)ETHAN-1-ONE HYDROCHLORIDE HYDRATE
Article Data: 3
Molecular Structure:
Molecular Structure of 4740-22-1 (2-AMINO-1-(4-NITROPHENYL)ETHAN-1-ONE HYDROCHLORIDE HYDRATE)
Formula: C8H11ClN2O4
Molecular Weight: 180.163
Synonyms: Acetophenone,2-amino-4'-nitro- (6CI,7CI,8CI);2-Amino-1-(4-nitrophenyl)ethanone;2-Amino-4'-nitroacetophenone;a-Amino-4-nitroacetophenone;
Density: 1.320±0.06 g/cm3(Predicted)
Melting Point: 134 °C
Boiling Point: 339.1 °C at 760 mmHg
Flash Point: 158.9 °C
Hazard Symbols: IrritantXi
Risk Codes:  C:Corrosive;
">  C:Corrosive;
PSA: 98.14000
LogP: 2.69740
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Specification

The CAS register number of Ethanone,2-amino-1-(4-nitrophenyl)- is 4740-22-1. It also can be called as 2-Amino-4'-nitroacetophenone and the systematic name about this chemical is 2-amino-1-(4-nitrophenyl)ethanone hydrochloride hydrate. The molecular formula about this chemical is C8H11ClN2O4 and the molecular weight is 234.64. It belongs to the following product category which includes Phenyls & Phenyl-Het. This chemical is irritant. It may cause inflammation to the skin or other mucous membranes.

Physical properties about Ethanone,2-amino-1-(4-nitrophenyl)- are: (1)ACD/LogP: 0.57; (2)ACD/LogD (pH 5.5): -0.49; (3)ACD/LogD (pH 7.4): 0.52; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1.41; (6)ACD/KOC (pH 5.5): 4.28; (7)ACD/KOC (pH 7.4): 42.93; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 66.13 Å2; (12)Flash Point: 158.9 °C; (13)Enthalpy of Vaporization: 58.25 kJ/mol; (14)Boiling Point: 339.1 °C at 760 mmHg; (15)Vapour Pressure: 9.39E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1ccc(C(=O)CN)cc1.Cl.O
(2)InChI: InChI=1/C8H8N2O3.ClH.H2O/c9-5-8(11)6-1-3-7(4-2-6)10(12)13;;/h1-4H,5,9H2;1H;1H2
(3)InChIKey: MOJVJGPKYPKSFV-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C8H8N2O3.ClH.H2O/c9-5-8(11)6-1-3-7(4-2-6)10(12)13;;/h1-4H,5,9H2;1H;1H2
(5)Std. InChIKey: MOJVJGPKYPKSFV-UHFFFAOYSA-N