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| CAS No.: | 29110-74-5 |
|---|---|
| Name: | 3-CHLORO-1H-INDAZOLE |
| Article Data: | 19 |
| Molecular Structure: | |
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| Formula: | C7H5ClN2 |
| Molecular Weight: | 152.583 |
| Synonyms: | 3-Chloro-1H-indazole;3-Chloroindazole;NSC 42179;NSC 44503; |
| EINECS: | 249-444-9 |
| Density: | 1.425 g/cm3 |
| Melting Point: | 149 °C (subl.)(lit.) |
| Boiling Point: | 155.4 °C at 760 mmHg |
| Flash Point: | 59.4 °C |
| Appearance: | almost white to light beige fluffy powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 28.68000 |
| LogP: | 2.21630 |
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Specification
The 1H-Indazole, 3-chloro-, with the CAS registry number 29110-74-5, is also known as ZINC03852548. It belongs to the product categories of Pharmacetical; IndazolesBuilding Blocks; Halogenated Heterocycles; Heterocyclic Building Blocks; Indazoles. Its EINECS registry number is 249-444-9. This chemical's molecular formula is C7H5ClN2 and molecular weight is 152.58. Its IUPAC name is called 3-chloro-2H-indazole. This chemical is almost white to light beige fluffy powder.
Physical properties of 1H-Indazole, 3-chloro-: (1)ACD/LogP: 2.28; (2)ACD/LogD (pH 5.5): 2.28; (3)ACD/LogD (pH 7.4): 2.28; (4)ACD/BCF (pH 5.5): 32.07; (5)ACD/BCF (pH 7.4): 32.07; (6)ACD/KOC (pH 5.5): 416.55; (7)ACD/KOC (pH 7.4): 416.54; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)Index of Refraction: 1.703; (11)Molar Refractivity: 41.51 cm3; (12)Molar Volume: 107 cm3; (13)Surface Tension: 62.2 dyne/cm; (14)Density: 1.425 g/cm3; (15)Flash Point: 59.4 °C; (16)Enthalpy of Vaporization: 39.22 kJ/mol; (17)Boiling Point: 155.4 °C at 760 mmHg; (18)Vapour Pressure: 3.03 mmHg at 25°C.
Preparation: this chemical can be prepared by 1-benzyl-3-chloro-1H-indazole. This reaction will need reagent t-BuOK, O2 and DMSO. The reaction time is 10 min with reaction temperature of 0 °C. The yield is about 60%.
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Uses of 1H-Indazole, 3-chloro-: it can be used to produce 1-amino-3-chloroindazole at temperature of 40 - 45 °C. This reaction will need reagent H2NOSO3(1-)*Na(1+), KOH and solvent H2O with reaction time of 30 min. The yield is about 48%.
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When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC2=C(NN=C2C=C1)Cl
(2)InChI: InChI=1S/C7H5ClN2/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4H,(H,9,10)
(3)InChIKey: QPHAGNNWDZSKJH-UHFFFAOYSA-N