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| CAS No.: | 33844-21-2 |
|---|---|
| Name: | 4-Methoxy-2-nitrobenzoic acid |
| Article Data: | 10 |
| Molecular Structure: | |
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| Formula: | C8H7NO5 |
| Molecular Weight: | 197.147 |
| Synonyms: | p-Anisicacid, 2-nitro- (6CI,8CI);2-Nitro-4-methoxybenzoic acid;2-Nitro-p-anisic acid;NSC 149936;4-Methoxy-2-nitrobenzoic acid;benzoic acid, 4-methoxy-2-nitro-; |
| Density: | 1.43 g/cm3 |
| Melting Point: | 196.5-200.5 °C(lit.) |
| Boiling Point: | 372.9 °C at 760 mmHg |
| Flash Point: | 179.3 °C |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22 |
| Safety: | 36 |
| PSA: | 92.35000 |
| LogP: | 1.82480 |
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Specification
The Benzoic acid,4-methoxy-2-nitro-, with the CAS registry number 33844-21-2, has the systematic name and IUPAC name of 4-methoxy-2-nitrobenzoic acid. It belongs to the following product categories: Blocks; Carboxes; NitroCompounds; Benzoic acid; C8; Carbonyl Compounds; Carboxylic Acids. And the molecular formula of the chemical is C8H7NO5.
The characteristics of Benzoic acid,4-methoxy-2-nitro- are as followings: (1)ACD/LogP: 1.93; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 6; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 81.35 Å2; (11)Index of Refraction: 1.588; (12)Molar Refractivity: 46.4 cm3; (13)Molar Volume: 137.8 cm3; (14)Polarizability: 18.39×10-24cm3; (15)Surface Tension: 58.7 dyne/cm; (16)Density: 1.43 g/cm3; (17)Flash Point: 179.3 °C; (18)Enthalpy of Vaporization: 65.42 kJ/mol; (19)Boiling Point: 372.9 °C at 760 mmHg; (20)Vapour Pressure: 3.2E-06 mmHg at 25°C.
You should be cautious while dealing with this chemical. It is harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better wear suitable protective clothing.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [O-][N+](=O)c1c(ccc(OC)c1)C(=O)O
(2)InChI: InChI=1/C8H7NO5/c1-14-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)
(3)InChIKey: DVZBWONCSHFMMM-UHFFFAOYAE