Benzaldehyde, 3-(5-pyrimidinyl)- supplier

Name
3-PYRIMIDIN-5-YLBENZALDEHYDE
EINECS
CAS No. 640769-70-6
Density 1.205 g/cm³
Solubility
Melting Point
Formula C₁₁H₈N₂O
Boiling Point 374.7 °C at 760 mmHg
Molecular Weight 184.197
Flash Point 183.8 °C
Transport Information
Appearance
Safety 26
Risk Codes 22-36
Molecular Structure
Hazard Symbols Xn
Synonyms 3-Pyrimidin-5-yl-benzaldehyde;
PSA 42.85000
LogP 1.95610

Benzaldehyde, 3-(5-pyrimidinyl)- Specification

The Benzaldehyde, 3-(5-pyrimidinyl)-, with the CAS registry number 640769-70-6, is also known as 3-(Pyrimidin-5-yl)benzaldehyde. This chemical's molecular formula is C₁₁H₈N₂O and molecular weight is 184.194. Its IUPAC name is called 3-pyrimidin-5-ylbenzaldehyde.

Physical properties of Benzaldehyde, 3-(5-pyrimidinyl)-: (1)ACD/LogP: 1.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.13; (4)ACD/LogD (pH 7.4): 1.13; (5)ACD/BCF (pH 5.5): 4.22; (6)ACD/BCF (pH 7.4): 4.22; (7)ACD/KOC (pH 5.5): 97.58; (8)ACD/KOC (pH 7.4): 97.58; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.621; (13)Molar Refractivity: 53.78 cm³; (14)Molar Volume: 152.8 cm³; (15)Surface Tension: 53.8 dyne/cm; (16)Density: 1.205 g/cm³; (17)Flash Point: 183.8 °C; (18)Enthalpy of Vaporization: 62.22 kJ/mol; (19)Boiling Point: 374.7 °C at 760 mmHg; (20)Vapour Pressure: 8.18E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC(=C1)C=O)C2=CN=CN=C2
(2)InChI: InChI=1S/C11H8N2O/c14-7-9-2-1-3-10(4-9)11-5-12-8-13-6-11/h1-8H
(3)InChIKey: RAHJVJBPRWJPHE-UHFFFAOYSA-N

Product Name

3-PYRIMIDIN-5-YLBENZALDEHYDE

Benzaldehyde, 3-(5-pyrimidinyl)- Specification

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