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CAS No.: | 198084-12-7 |
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Name: | 4-(PYRIMIDIN-5-YL)BENZALDEHYDE |
Article Data: | 8 |
Molecular Structure: | |
Formula: | C11H8N2O |
Molecular Weight: | 184.197 |
Synonyms: | 4-(Pyrimidin-5-yl)benzaldehyde;5-(4-Formylphenyl)pyrimidine;4-Pyrimidin-5-yl-benzaldehyde; |
Density: | 1.205 g/cm3 |
Melting Point: | 145-149 °C(lit.) |
Boiling Point: | 369.1 °C at 760 mmHg |
Flash Point: | 180.6 °C |
Hazard Symbols: | Xn,Xi |
Risk Codes: | 22-36 |
Safety: | 26 |
PSA: | 42.85000 |
LogP: | 1.95610 |
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The CAS register number of Benzaldehyde, 4-(5-pyrimidinyl)- is 198084-12-7. It also can be called as 5-(4-Formylphenyl)pyrimidine and the IUPAC name about this chemical is 4-pyrimidin-5-ylbenzaldehyde. The molecular formula about this chemical is C11H8N2O and the molecular weight is 184.19.
Physical properties about Benzaldehyde, 4-(5-pyrimidinyl)- are: (1)ACD/LogP: 1.28; (2)#H bond acceptors: 3; (3)#Freely Rotating Bonds: 2; (4)Polar Surface Area: 42.85Å2; (5)Index of Refraction: 1.621; (6)Molar Refractivity: 53.78 cm3; (7)Molar Volume: 152.8 cm3; (8)Polarizability: 21.32x10-24cm3; (9)Surface Tension: 53.8 dyne/cm; (10)Flash Point: 180.6 °C; (11)Enthalpy of Vaporization: 61.59 kJ/mol; (12)Boiling Point: 369.1 °C at 760 mmHg; (13)Vapour Pressure: 1.21E-05 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes. It is harmful if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=Cc2ccc(c1cncnc1)cc2
(2)InChI: InChI=1/C11H8N2O/c14-7-9-1-3-10(4-2-9)11-5-12-8-13-6-11/h1-8H
(3)InChIKey: BXNXTOLXLPQMHS-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C11H8N2O/c14-7-9-1-3-10(4-2-9)11-5-12-8-13-6-11/h1-8H
(5)Std. InChIKey: BXNXTOLXLPQMHS-UHFFFAOYSA-N