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| CAS No.: | 16650-55-8 |
|---|---|
| Name: | 4-BROMO-1-NAPHTALENECARBOXYLIC ACID |
| Article Data: | 25 |
| Molecular Structure: | |
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| Formula: | C11H7BrO2 |
| Molecular Weight: | 251.079 |
| Synonyms: | 1-Naphthoicacid, 4-bromo- (6CI,7CI,8CI);4-Bromo-1-naphthalenecarboxylic acid;4-Bromo-1-naphthoic acid;NSC 136147; |
| Density: | 1.648g/cm3 |
| Melting Point: | 198-200 |
| Boiling Point: | 408.8°Cat760mmHg |
| Flash Point: | 201°C |
| Solubility: | Slightly soluble in water. |
| Hazard Symbols: |
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| Risk Codes: | Xi:Harmful/Irritant/Keep ">
 Xi:Harmful/Irritant/Keep
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| Safety: | 26-60-61 |
| PSA: | 37.30000 |
| LogP: | 3.30050 |
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Specification
The 4-Bromo-1-naphtalenecarboxylic acid with cas registry number of 16650-55-8 can be classified in several categories including blocks; Bromides; Carboxes. It is also known as 4-Bromo-1-naphthoic acid. Both its systematic name and IUPAC name are the same which is called 4-bromonaphthalene-1-carboxylic acid. This chemical is harmful and irritant. It should be stored in cold place.
The physical properties about this chemical are: (1)ACD/LogP: 4.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.98; (4)ACD/LogD (pH 7.4): 0.99; (5)ACD/BCF (pH 5.5): 5.88; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 31.09; (8)ACD/KOC (pH 7.4): 3.19; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1 ; (12)Index of Refraction: 1.697; (13)Molar Refractivity: 58.71 cm3; (14)Molar Volume: 152.2 cm3; (15)Surface Tension: 59.9 dyne/cm; (16)Density: 1.648 g/cm3; (17)Flash Point: 201 °C; (18)Enthalpy of Vaporization: 69.68 kJ/mol; (19)Boiling Point: 408.8 °C at 760 mmHg; (20)Vapour Pressure: 2.05E-07 mmHg at 25°C.
Preparation of 4-Bromo-1-naphtalenecarboxylic acid: this chemical can be made by 1-(4-bromo-[1]naphthyl)-ethanone. This reaction will occur by using reagent NaOCl and solvent H2O in the case of heating. The reaction time is 4.5 hours. The yield is about 94%.
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Uses of 4-Bromo-1-naphtalenecarboxylic acid: it can be used to prepare 1-Brom-4-trifluormethylnaphtalin with reagent sulfur tetrafluoride and solvent liquid HF at temperature 90 ℃. The reaction time is 20 hours. The yield is 77%.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c2c1ccccc1c(Br)cc2;
(2)InChI: InChI=1/C11H7BrO2/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H,(H,13,14);
(3)InChIKey: FIJIPZQZVLCOMB-UHFFFAOYAZ