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864068-95-1

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Basic Information
CAS No.: 864068-95-1
Name: 1-METHYL-3-PHENYL-1H-PYRAZOLE-5-CARBONYL CHLORIDE
Molecular Structure:
Molecular Structure of 864068-95-1 (1-METHYL-3-PHENYL-1H-PYRAZOLE-5-CARBONYL CHLORIDE)
Formula: C11H9ClN2O
Molecular Weight: 220.65
Synonyms: 1-Methyl-3-phenyl-1H-pyrazole-5-carbonylchloride;
Density: 1.26 g/cm3
Melting Point: 88 °C
Boiling Point: 366.9 °C at 760 mmHg
Flash Point: 175.7 °C
Hazard Symbols: CorrosiveC
Risk Codes: 14-22-29-34
Safety: 8-22-26-30-36/37/39-45
PSA: 34.89000
LogP: 2.46610
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Specification

The 1H-Pyrazole-5-carbonylchloride, 1-methyl-3-phenyl- is an organic compound with the formula C11H9ClN2O. With the CAS registry number 864068-95-1, the systematic name of this chemical is 1-methyl-3-phenyl-1H-pyrazole-5-carbonyl chloride.

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

When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed and reacts violently with water. Please never add water to this product. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical contacts with water liberates toxic gas and can cause burns. When you are using it, wear suitable gloves and eye/face protection and do not breathe dust. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Cl)c1cc(nn1C)c2ccccc2
(2)InChI: InChI=1/C11H9ClN2O/c1-14-10(11(12)15)7-9(13-14)8-5-3-2-4-6-8/h2-7H,1H3
(3)InChIKey: YTYWUDWSOXANNS-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C11H9ClN2O/c1-14-10(11(12)15)7-9(13-14)8-5-3-2-4-6-8/h2-7H,1H3
(5)Std. InChIKey: YTYWUDWSOXANNS-UHFFFAOYSA-N