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859850-98-9

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Basic Information
CAS No.: 859850-98-9
Name: 1-METHYL-5-PHENYL-1H-PYRAZOLE-3-CARBONYL CHLORIDE
Article Data: 2
Molecular Structure:
Molecular Structure of 859850-98-9 (1-METHYL-5-PHENYL-1H-PYRAZOLE-3-CARBONYL CHLORIDE)
Formula: C11H9ClN2O
Molecular Weight: 220.658
Synonyms: 1-Methyl-5-phenyl-1H-pyrazole-3-carbonyl chloride;
Density: 1.26 g/cm3
Melting Point: 80-81.5 °C
Boiling Point: 366.9 °C at 760 mmHg
Flash Point: 175.7 °C
Hazard Symbols: CorrosiveC
Risk Codes: 14-29-34
Safety: 8-22-26-30-36/37/39-45
PSA: 34.89000
LogP: 2.46610
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Specification

The 1H-Pyrazole-3-carbonylchloride, 1-methyl-5-phenyl- has the CAS registry number 859850-98-9. This chemical's molecular formula is C11H9ClN2O and molecular weight is 220.65. What's more, its systematic name is 1-methyl-5-phenyl-1H-pyrazole-3-carbonyl chloride. 

Physical properties of 1H-Pyrazole-3-carbonylchloride, 1-methyl-5-phenyl- are: (1)ACD/LogP: 2.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.19; (4)ACD/LogD (pH 7.4): 2.19; (5)ACD/BCF (pH 5.5): 27.22; (6)ACD/BCF (pH 7.4): 27.22; (7)ACD/KOC (pH 5.5): 370.48; (8)ACD/KOC (pH 7.4): 370.48; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 34.89 Å2; (13)Index of Refraction: 1.611; (14)Molar Refractivity: 60.41 cm3; (15)Molar Volume: 173.8 cm3; (16)Polarizability: 23.95×10-24cm3; (17)Surface Tension: 44.9 dyne/cm; (18)Density: 1.26 g/cm3; (19)Flash Point: 175.7 °C; (20)Enthalpy of Vaporization: 61.33 kJ/mol; (21)Boiling Point: 366.9 °C at 760 mmHg; (22)Vapour Pressure: 1.42E-05 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical will react violently with water. When contacting with water, it will liberate toxic gas. It can cause burns. You should keep the container dry. What's more, you must not breathe dust. You should never add water to this product. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you need seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: ClC(=O)c2nn(c(c1ccccc1)c2)C
(2)InChI: InChI=1S/C11H9ClN2O/c1-14-10(7-9(13-14)11(12)15)8-5-3-2-4-6-8/h2-7H,1H3
(3)InChIKey: GGTILSLHNBUQIY-UHFFFAOYSA-N