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179057-26-2

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Basic Information
CAS No.: 179057-26-2
Name: 3-(1H-PYRAZOL-3-YL)BENZALDEHYDE
Article Data: 2
Molecular Structure:
Molecular Structure of 179057-26-2 (3-(1H-PYRAZOL-3-YL)BENZALDEHYDE)
Formula: C10H8N2O
Molecular Weight: 172.18332
Synonyms: 3-(1H-Pyrazol-3-yl)benzaldehyde;3-(3-Pyrazolyl)benzaldehyde;
Density: 1.248 g/cm3
Boiling Point: 420.424 °C at 760 mmHg
Flash Point: 209.555 °C
PSA: 45.75000
LogP: 1.88920
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Specification

The CAS registry number of Benzaldehyde,3-(1H-pyrazol-3-yl)- is 179057-26-2. This chemical's molecular formula is C10H8N2O and molecular weight is 172.18332. What's more, its systematic name is called 3-(1H-Pyrazol-5-yl)benzaldehyde.

Physical properties about Benzaldehyde,3-(1H-pyrazol-3-yl)- are: (1)ACD/LogP: 1.88; (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: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 45.75 Å2; (13)Index of Refraction: 1.647; (14)Molar Refractivity: 50.122 cm3; (15)Molar Volume: 137.93 cm3; (16)Polarizability: 19.87×10-24 cm3; (17)Surface Tension: 57.272 dyne/cm; (18)Density: 1.248 g/cm3; (19)Flash Point: 209.555 °C; (20)Enthalpy of Vaporization: 67.428 kJ/mol; (21)Boiling Point: 420.424 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=Cc1cccc(c1)c2ccnn2
(2) InChI: InChI=1/C10H8N2O/c13-7-8-2-1-3-9(6-8)10-4-5-11-12-10/h1-7H,(H,11,12)
(3) InChIKey: DGRNDHQFGQBXSM-UHFFFAOYAB