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| CAS No.: | 616-82-0 |
|---|---|
| Name: | 4-Hydroxy-3-nitrobenzoic acid |
| Molecular Structure: | |
|
|
|
| Formula: | C7H5NO5 |
| Molecular Weight: | 183.12 |
| Synonyms: | 3-Nitro-4-hydroxybenzoicacid;4-Carboxy-2-nitrophenol;NSC 78436;p-Hydroxy-m-nitrobenzoic acid;3-Nitro-4-hydroxybenzoic acid; |
| EINECS: | 210-494-1 |
| Density: | 1.632 g/cm3 |
| Melting Point: | 183-186 °C(lit.) |
| Boiling Point: | 354.304 °C at 760 mmHg |
| Flash Point: | 162.528 °C |
| Appearance: | yellow to light brown powder |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39-24/25-36 |
| PSA: | 103.35000 |
| LogP: | 1.52180 |
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| Conditions | Yield |
|---|---|
| With magnesium(II) nitrate hexahydrate; AMA at 20℃; for 1.5h; Neat (no solvent); regioselective reaction; | 98% |
| With dimethylbromosulphonium bromide; tetrabutylammonium nitrite In acetonitrile at 20℃; for 2h; regioselective reaction; | 93% |
| With trichloroisocyanuric acid; silica gel; sodium nitrite In dichloromethane at 20℃; for 0.333333h; | 87% |
| Conditions | Yield |
|---|---|
| With water; sodium hydroxide at 100℃; | 98% |
| With sodium hydroxide In water at 95℃; for 10h; | 91.83% |
| With sodium hydroxide In water | 430 g (90 %) |
| Conditions | Yield |
|---|---|
| With acetylhydroxamic acid; potassium carbonate In dimethyl sulfoxide at 80℃; for 1h; Sealed tube; | 93% |
| Conditions | Yield |
|---|---|
| With ammonium cerium(IV) nitrate In acetonitrile at 20℃; for 0.333333h; | A 10% B 84% |
| Conditions | Yield |
|---|---|
| With ammonium cerium(IV) nitrate In acetonitrile at 60 - 70℃; for 0.25h; | A 45% B 50% |
| With ammonium cerium(IV) nitrate In acetonitrile at 60 - 70℃; for 0.25h; | A 50% B 50% |
| With chloroform; nitric acid |
- 619-57-8
p-hydroxybenzamide
A
- 616-82-0
3-nitro-4-hydroxybenzoic acid
B
- 74230-08-3
2-nitro-4-hydroxybenzoic acid
C
- 99-96-7
4-hydroxy-benzoic acid
| Conditions | Yield |
|---|---|
| With acetic acid; isopentyl nitrite at 80℃; for 21h; Inert atmosphere; | A 39% B 43% C 13% |
| Conditions | Yield |
|---|---|
| With diethyl ether; cis-nitrous acid |
- 623-11-0
1-methyl-4-nitrosobenzene
- 476313-40-3
4-methoxycarbonylmethoxy-3-nitro-benzoic acid
- 616-82-0
3-nitro-4-hydroxybenzoic acid
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Specification
The 4-Hydroxy-3-nitrobenzoic acid, with the CAS registry number 616-82-0, is also known as 3-Nitro-4-hydroxybenzoic acid. It belongs to the product categories of Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Organic acids; C7; Carbonyl Compounds;Carboxylic Acids. Its EINECS number is 210-494-1. This chemical's molecular formula is C7H5NO5 and molecular weight is 183.12. What's more, its systematic name is Ethyl hydrazinecarboxylate. Its storage temperature is 0°C. This chemical is used as a pharmaceutical intermediate.
Physical properties of 4-Hydroxy-3-nitrobenzoic acid are: (1)ACD/LogP: 1.904; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.08; (4)ACD/LogD (pH 7.4): -1.89; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 3.91; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 103.35 Å2; (13)Index of Refraction: 1.664; (14)Molar Refractivity: 41.61 cm3; (15)Molar Volume: 112.234 cm3; (16)Polarizability: 16.495×10-24cm3; (17)Surface Tension: 84.1 dyne/cm; (18)Density: 1.632 g/cm3; (19)Flash Point: 162.528 °C; (20)Enthalpy of Vaporization: 63.243 kJ/mol; (21)Boiling Point: 354.304 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When using it, you must avoid contact with skin and eyes. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(ccc1O)C(=O)O
(2)Std. InChI: InChI=1S/C7H5NO5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H,(H,10,11)
(3)Std. InChIKey: QRYSWXFQLFLJTC-UHFFFAOYSA-N