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| CAS No.: | 6946-15-2 |
|---|---|
| Name: | 3-HYDROXY-4-METHYL-2-NITROBENZOIC ACID |
| Molecular Structure: | |
|
|
|
| Formula: | C8H7NO5 |
| Molecular Weight: | 197.147 |
| Synonyms: | 3,4-Cresoticacid, 2-nitro- (6CI,7CI,8CI);2-Nitro-3-hydroxy-4-methylbenzoic acid;3-Hydroxy-4-methyl-2-nitrobenzoic acid;NSC 53198; |
| EINECS: | 230-105-9 |
| Density: | 1.534 g/cm3 |
| Melting Point: |
185-187 °C(lit.) |
| Boiling Point: | 379.7 °C at 760 mmHg |
| Flash Point: | 171.1 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 103.35000 |
| LogP: | 1.83020 |
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- Total:14 Page 1 of 1 1
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Specification
The Benzoic acid, 3-hydroxy-4-methyl-2-nitro-, with the CAS registry number 6946-15-2, is also known as 2-Nitro-3-hydroxy-4-methyl-benzoic acid. It belongs to the product category of Carboxylic Acids. Its EINECS registry number is 230-105-9. This chemical's molecular formula is and C8H7NO5 molecular weight is 197.14. What's more, both its IUPAC name and systematic name are the same which is called 3-Hydroxy-4-methyl-2-nitrobenzoic acid.
Physical properties about this chemical are: (1)ACD/LogP: 2.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.93; (4)ACD/LogD (pH 7.4): -1.05; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 81.35 Å2; (13)Index of Refraction: 1.642; (14)Molar Refractivity: 46.43 cm3; (15)Molar Volume: 128.5 cm3; (16)Polarizability: 18.4×10-24cm3; (17)Surface Tension: 74.4 dyne/cm; (18)Density: 1.534 g/cm3; (19)Flash Point: 171.1 °C; (20)Enthalpy of Vaporization: 66.22 kJ/mol; (21)Boiling Point: 379.7 °C at 760 mmHg; (22)Vapour Pressure: 1.92E-06 mmHg at 25 °C.
Uses of Benzoic acid, 3-hydroxy-4-methyl-2-nitro-: it can react with Methanol to give 3-Hydroxy-4-methyl-2-nitro-benzoic acid methyl ester.
The reaction occurs with reagent HCl and condition of heating for 10 hours. The yield is 68 %.
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable gloves and eye/face protection. And in case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c1c(C(=O)O)ccc(c1O)C
(2) InChI: InChI=1/C8H7NO5/c1-4-2-3-5(8(11)12)6(7(4)10)9(13)14/h2-3,10H,1H3,(H,11,12)
(3) InChIKey: HEKGHQKEERXLOI-UHFFFAOYAM