CAS No.100-12-9,ETHYL 4-NITROBENZOATE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	100-12-9
Name:	ETHYL 4-NITROBENZOATE
Article Data:	117

Formula:	C₈H₉NO₂
Molecular Weight:	151.165
Synonyms:	1-Ethyl-4-nitrobenzene;4-Ethyl-1-nitrobenzene;4-Ethylnitrobenzene;4-Nitro-1-ethylbenzene;NSC 858;p-Ethylnitrobenzene;p-Nitroethylbenzene;p-Nitrophenylethane;
EINECS:	202-786-2
Density:	1.127 g/cm³
Melting Point:	55-59 °C(lit.)
Boiling Point:	246.2 °C at 760 mmHg
Flash Point:	107.7 °C
Appearance:	clear yellow liquid
Hazard Symbols:	T; Xi
Risk Codes:	36/37/38
Safety:	22-36
PSA:	45.82000
LogP:	2.68040

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Specification

The Benzene,1-ethyl-4-nitro-, with the CAS registry number 100-12-9 and EINECS registry number 202-786-2, has the systematic name and IUPAC name of 1-ethyl-4-nitro-benzene. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₈H₉NO₂.

The characteristics of Benzene,1-ethyl-4-nitro- are as followings: (1)ACD/LogP: 2.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.94; (4)ACD/LogD (pH 7.4): 2.94 ; (5)#H bond acceptors: 3; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 45.82 Å²; (9)Index of Refraction: 1.544; (10)Molar Refractivity: 42.34 cm³; (11)Molar Volume: 134 cm³; (12)Polarizability: 16.78×10^-24cm³; (13)Surface Tension: 41 dyne/cm; (14)Density: 1.127 g/cm³; (15)Flash Point: 107.7 °C; (16)Enthalpy of Vaporization: 46.38 kJ/mol; (17)Boiling Point: 246.2 °C at 760 mmHg; (18)Vapour Pressure: 0.0431 mmHg at 25°C.

Uses of Benzene,1-ethyl-4-nitro-: It can be used to produce 1-(1-bromo-ethyl)-4-nitro-benzene. This reaction will need reagent NaBrO₃ and NaHSO₃, and the menstruum ethyl acetate and H₂O. The reaction time is 7 hours with temperature of 20°C, and the yield is about 85%.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and do not breathe dust.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CCc1ccc(cc1)[N+]([O-])=O
(2)InChI: InChI=1/C8H9NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3
(3)InChIKey: RESTWAHJFMZUIZ-UHFFFAOYAS