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| CAS No.: | 5811-87-0 |
|---|---|
| Name: | 1,8-NAPHTHALALDEHYDIC ACID |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C12H8O3 |
| Molecular Weight: | 200.194 |
| Synonyms: | 8-Formyl-1-naphthalenecarboxylicacid;NSC 100959;Naphthaldehydic acid;peri-Naphthalaldehydic acid;Naphthalaldehydicacid (6CI,7CI,8CI);1,8-Naphthaldehydic acid; |
| EINECS: | 227-377-6 |
| Density: | 1.354 g/cm3 |
| Melting Point: | 160-167 °C |
| Boiling Point: | 441.2 °C at 760 mmHg |
| Flash Point: | 234.8 °C |
| Appearance: | cream powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 54.37000 |
| LogP: | 2.35050 |
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Specification
The 1-Naphthalenecarboxylicacid, 8-formyl-, with the CAS registry number of 5811-87-0, is also known as Naphthaldehydic acid. Its EINECS registry number is 227-377-6. This chemical's molecular formula is C12H8O3 and molecular weight is 200.19. What's more, its IUPAC name is 8-Formylnaphthalene-1-carboxylic acid. In addition, it must be stored in airtight containers and placed in a dry, cool place at Nitrogen atmosphere. Meanwhile, it should be avoided contact with strong oxidant, strong alkali, incompatible material.
Physical properties about 1-Naphthalenecarboxylicacid, 8-formyl- are: (1)ACD/LogP: 2.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.41; (4)ACD/LogD (pH 7.4): -0.55; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.26; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.71; (14)Molar Refractivity: 57.77 cm3; (15)Molar Volume: 147.7 cm3; (16)Surface Tension: 64.2 dyne/cm; (17)Density: 1.354 g/cm3; (18)Flash Point: 234.8 °C; (19)Enthalpy of Vaporization: 73.62 kJ/mol; (20)Boiling Point: 441.2 °C at 760 mmHg; (21)Vapour Pressure: 1.46E-08 mmHg at 25 °C.
Preparation: this chemical is prepared by Acenaphthene-1, 2-dione. The reaction needs reagent 30 % aq. KOH. The reaction time is 20 minutes with reaction temperature of 140 °C. The yield is about 68 %.
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Uses: it is used to produce other chemicals. For example, it is used to produce 2-[2-(1H-Indol-3-yl)-ethyl]-3-oxo-2, 3-dihydro-1H-benzo[de]isoquinoline-1-carboxylic acid phenethyl-amide. The reaction temperature is 20 °C. The yield is about 84 %.
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When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical may cause inflammation to the skin or other mucous membranes. During using it, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O=Cc1cccc2cccc(C(=O)O)c12
(2) InChI: InChI=1/C12H8O3/c13-7-9-5-1-3-8-4-2-6-10(11(8)9)12(14)15/h1-7H,(H,14,15)
(3) InChIKey: HLHDIWAOQIRETC-UHFFFAOYAN