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| CAS No.: | 179055-27-7 |
|---|---|
| Name: | 4-(1-METHYL-1H-PYRAZOL-3-YL)BENZALDEHYDE |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C11H10N2O |
| Molecular Weight: | 186.2099 |
| Synonyms: | 4-(1-methyl-1H-pyrazol-3-yl)benzaldehyde; |
| Density: | 1.132 g/cm3 |
| Melting Point: | 97.5 °C |
| Boiling Point: | 350.215 °C at 760 mmHg |
| Flash Point: | 165.604 °C |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-36/37/38 |
| Safety: | 22-26-36/37/39 |
| PSA: | 34.89000 |
| LogP: | 1.89960 |
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Specification
The Benzaldehyde,4-(1-methyl-1H-pyrazol-3-yl)-, with the CAS registry number 179055-27-7, has the systematic name 4-(1-methyl-1H-pyrazol-3-yl)benzaldehyde. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C11H10N2O.
The characteristics of Benzaldehyde,4-(1-methyl-1H-pyrazol-3-yl)- are as followings: (1)ACD/LogP: 2.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 13; (6)ACD/BCF (pH 7.4): 13; (7)ACD/KOC (pH 5.5): 220; (8)ACD/KOC (pH 7.4): 220; (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: 1.594; (14)Molar Refractivity: 55.817 cm3; (15)Molar Volume: 164.533 cm3; (16)Polarizability: 22.127×10-24cm3; (17)Surface Tension: 43.068 dyne/cm; (18)Density: 1.132 g/cm3; (19)Flash Point: 165.604 °C; (20)Enthalpy of Vaporization: 59.479 kJ/mol; (21)Boiling Point: 350.215 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful if swallowed. Therefore, you had better take the following instructions: Do not breathe dust; Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=Cc2ccc(c1nn(cc1)C)cc2
(2)InChI: InChI=1/C11H10N2O/c1-13-7-6-11(12-13)10-4-2-9(8-14)3-5-10/h2-8H,1H3
(3)InChIKey: QWKUTEQPAJGRLZ-UHFFFAOYAP