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1H-Indazole, 3-chloro-

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Name

1H-Indazole, 3-chloro-

EINECS 249-444-9
CAS No. 29110-74-5 Density 1.425 g/cm3
PSA 28.68000 LogP 2.21630
Solubility N/A Melting Point 149 °C (subl.)(lit.)
Formula C7H5ClN2 Boiling Point 155.4 °C at 760 mmHg
Molecular Weight 152.583 Flash Point 59.4 °C
Transport Information N/A Appearance almost white to light beige fluffy powder
Safety 26-37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 29110-74-5 (3-CHLORO-1H-INDAZOLE) Hazard Symbols IrritantXi
Synonyms

3-Chloro-1H-indazole;3-Chloroindazole;NSC 42179;NSC 44503;

Article Data 19

1H-Indazole, 3-chloro- 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%.

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%.

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

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