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CAS No.: | 30095-98-8 |
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Name: | METHYL (2-NITRO-PHENYL)-ACETATE |
Article Data: | 64 |
Molecular Structure: | |
Formula: | C9H9NO4 |
Molecular Weight: | 195.175 |
Synonyms: | Aceticacid, (o-nitrophenyl)-, methyl ester (8CI);2-Nitrophenylacetic acid methylester;Methyl 2-nitrophenylacetate;Methyl o-nitrophenylacetate;o-Nitrophenylacetic acid methyl ester; |
Density: | 1.266 g/cm3 |
Boiling Point: | 283.4 °C at 760 mmHg |
Flash Point: | 126.5 °C |
PSA: | 72.12000 |
LogP: | 1.83350 |
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The Benzeneaceticacid, 2-nitro-, methyl ester, with the CAS registry number 30095-98-8, has the systematic name of methyl (2-nitrophenyl)acetate. It is also called o-Nitrophenylacetic acid methyl ester. And the molecular formula of this chemical is C9H9NO4.
The physical properties of Benzeneaceticacid, 2-nitro-, methyl ester are as following: (1)ACD/LogP: 1.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.7; (4)ACD/LogD (pH 7.4): 1.7; (5)ACD/BCF (pH 5.5): 11.45; (6)ACD/BCF (pH 7.4): 11.45; (7)ACD/KOC (pH 5.5): 199.35; (8)ACD/KOC (pH 7.4): 199.35; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 72.12 Å2; (13)Index of Refraction: 1.545; (14)Molar Refractivity: 48.75 cm3; (15)Molar Volume: 154 cm3; (16)Polarizability: 19.32×10-24cm3; (17)Surface Tension: 47.2 dyne/cm; (18)Density: 1.266 g/cm3; (19)Flash Point: 126.5 °C; (20)Enthalpy of Vaporization: 52.24 kJ/mol; (21)Boiling Point: 283.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00316 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)Cc1ccccc1[N+]([O-])=O
(2)InChI: InChI=1/C9H9NO4/c1-14-9(11)6-7-4-2-3-5-8(7)10(12)13/h2-5H,6H2,1H3
(3)InChIKey: SWMFAAPTSMVULA-UHFFFAOYAQ