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| CAS No.: | 54941-44-5 |
|---|---|
| Name: | 3-NITRO-4-METHYLOPHENYLACETIC ACID |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C9H9NO4 |
| Molecular Weight: | 195.175 |
| Synonyms: | Aceticacid, (3-nitro-p-tolyl)- (7CI);3-Nitro-4-methylphenylacetic acid;4-Methyl-3-nitrobenzeneacetic acid; |
| Density: | 1.346 g/cm3 |
| Boiling Point: | 374.5 °C at 760 mmHg |
| Flash Point: | 166.5 °C |
| PSA: | 83.12000 |
| LogP: | 2.05350 |
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- Total:25 Page 1 of 1 1
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Specification
The Benzeneacetic acid,4-methyl-3-nitro-, with the CAS registry number 54941-44-5, has the systematic name of (4-methyl-3-nitrophenyl)acetic acid. It is also called 4-Methyl-3-nitrophenylacetic acid. And the molecular formula of this chemical is C9H9NO4.
The physical properties of Benzeneacetic acid,4-methyl-3-nitro- are as following: (1)ACD/LogP: 1.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.32 ; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 8.31; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 83.12 Å2; (12)Index of Refraction: 1.587; (13)Molar Refractivity: 48.73 cm3; (14)Molar Volume: 144.9 cm3; (15)Polarizability: 19.32×10-24cm3; (16)Surface Tension: 57.2 dyne/cm; (17)Density: 1.346 g/cm3; (18)Flash Point: 166.5 °C; (19)Enthalpy of Vaporization: 65.6 kJ/mol; (20)Boiling Point: 374.5 °C at 760 mmHg; (21)Vapour Pressure: 2.84E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=N(=O)c1cc(ccc1C)CC(O)=O
(2)InChI: InChI=1/C9H9NO4/c1-6-2-3-7(5-9(11)12)4-8(6)10(13)14/h2-4H,5H2,1H3,(H,11,12)
(3)InChIKey: WZNKBDUWSKJHEG-UHFFFAOYAV