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179057-29-5

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Basic Information
CAS No.: 179057-29-5
Name: 4-(1H-PYRAZOL-3-YL)BENZALDEHYDE
Article Data: 1
Molecular Structure:
Molecular Structure of 179057-29-5 (4-(1H-PYRAZOL-3-YL)BENZALDEHYDE)
Formula: C10H8N2O
Molecular Weight: 172.18
Synonyms: 4-(3-Pyrazolyl)benzaldehyde;
Density: 1.248 g/cm3
Boiling Point: 413.835 °C at 760 mmHg
Flash Point: 205.897 °C
PSA: 45.75000
LogP: 1.88920
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Specification

This chemical is called Benzaldehyde, 4-(1H-pyrazol-3-yl)-, and its systematic name is 4-(1H-pyrazol-5-yl)benzaldehyde. With the molecular formula of C10H8N2O, its molecular weight is 172.18. The CAS registry number of this chemical is 179057-29-5.

Other characteristics of the Benzaldehyde, 4-(1H-pyrazol-3-yl)- can be summarised as followings: (1)ACD/LogP: 2.15; (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): 17; (6)ACD/BCF (pH 7.4): 17; (7)ACD/KOC (pH 5.5): 266; (8)ACD/KOC (pH 7.4): 266; (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: 19.87×10-24cm3; (17)Surface Tension: 57.272 dyne/cm; (18)Density: 1.248 g/cm3; (19)Flash Point: 205.897 °C; (20)Enthalpy of Vaporization: 66.667 kJ/mol; (21)Boiling Point: 413.835 °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=Cc2ccc(c1ccnn1)cc2
2.InChI: InChI=1/C10H8N2O/c13-7-8-1-3-9(4-2-8)10-5-6-11-12-10/h1-7H,(H,11,12)
3.InChIKey: OSTFMHHFZUBNQW-UHFFFAOYAP