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1H-Benzotriazole-1-carbonyl chloride

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Name

1H-Benzotriazole-1-carbonyl chloride

EINECS N/A
CAS No. 65095-13-8 Density 1.57 g/cm3
PSA 47.78000 LogP 1.63820
Solubility N/A Melting Point 51-55 °C(lit.)
Formula C7H4ClN3O Boiling Point 335.9°C at 760 mmHg
Molecular Weight 181.581 Flash Point >230 °F
Transport Information UN 3131 Appearance N/A
Safety 26-36/37/39-45 Risk Codes 22-34
Molecular Structure Molecular Structure of 65095-13-8 (BENZOTRIAZOLE-1-CARBONYL CHLORIDE  TECH.) Hazard Symbols CorrosiveC
Synonyms

1H-Benzotriazole-1-carbonyl chloride (9CI);

Article Data 10

1H-Benzotriazole-1-carbonyl chloride Specification

This chemical has the systematic name 1H-Benzotriazole-1-carbonyl chloride. With the CAS registry number 65095-13-8, it is also known as 1H-1,2,3-benzotriazole-1-carbonyl chloride. Its molecular formula is C7H4ClN3O and its molecular weight is 181.57916. Additionally, its product categories are Acidhalide; C-C Bond Formation; Others; Synthetic Reagents. However, this chemical should be sealed in the cool and dry place.

Other characteristics of the 1H-Benzotriazole-1-carbonyl chloride can be summarised as followings: (1)ACD/LogP: 1.89; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 0; (6)Polar Surface Area: 47.78 Å2; (7)Index of Refraction: 1.716; (8)Molar Refractivity: 45.22 cm3; (9)Molar Volume: 114.9 cm3; (10)Polarizability: 17.92×10-24cm3; (11)Surface Tension: 62.4 dyne/cm; (12)Density: 1.57 g/cm3; (13)Flash Point: 157 °C; (14)Enthalpy of Vaporization: 57.9 kJ/mol; (15)Boiling Point: 335.9 °C at 760 mmHg; (16)Vapour Pressure: 0.000116 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following: This chemical is harmful if swallowed and it causes burns. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure: 
1.SMILES: ClC(=O)n1nnc2ccccc12
2.InChI: InChI=1/C7H4ClN3O/c8-7(12)11-6-4-2-1-3-5(6)9-10-11/h1-4H
3.InChIKey: AHZRGSIAWPDNOS-UHFFFAOYAB

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