Phthalazine,1-chloro-4-(4-pyridinylmethyl)- supplier

Name
1-CHLORO-4-(4-PYRIDINYLMETHYL)PHTHALAZINE
EINECS
CAS No. 101094-85-3
Density 1.314 g/cm³
Solubility
Melting Point 170 °C(Solv: ethanol (64-17-5))
Formula C₁₄H₁₀ClN₃
Boiling Point 498.6 °C at 760 mmHg
Molecular Weight 255.707
Flash Point 287 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Phthalazine,1-chloro-4-(4-pyridylmethyl)- (6CI);1-Chloro-4-(4-pyridinylmethyl)phthalazine;1-Chloro-4-[(4-pyridyl)methyl]phthalazine;
PSA 38.67000
LogP 3.26900

Phthalazine,1-chloro-4-(4-pyridinylmethyl)- Specification

The Phthalazine,1-chloro-4-(4-pyridinylmethyl)-, with its CAS registry number 101094-85-3, has the IUPAC name of 1-chloro-4-(pyridin-4-ylmethyl)phthalazine. And it has the molecular formula of C₁₄H₁₀ClN₃ and the molecular weight of 255.7. When comes to its usage, it is often used as the pharmaceutic intermediate.

The characteristics of Phthalazine,1-chloro-4-(4-pyridinylmethyl)- are as follows: (1)ACD/LogP: 1.83; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 38.67 Å²; (7)Index of Refraction: 1.668; (8)Molar Refractivity: 72.57 cm³; (9)Molar Volume: 194.5 cm³; (10)Polarizability: 28.77×10^-24cm³; (11)Surface Tension: 59.5 dyne/cm; (12)Density: 1.314 g/cm³; (13)Flash Point: 287 °C; (14)Enthalpy of Vaporization: 73.77 kJ/mol; (15)Boiling Point: 498.6 °C at 760 mmHg; (16)Vapour Pressure: 1.38E-09 mmHg at 25°C; (17)Exact Mass: 255.056325; (18)MonoIsotopic Mass: 255.056325; (19)Topological Polar Surface Area: 38.7; (20)Heavy Atom Count: 18; (21)Complexity: 268; (22)Covalently-Bonded Unit Count: 1; (23)Feature 3D Acceptor Count: 3; (24)Feature 3D Ring Count: 3.

What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: C1=CC=C2C(=C1)C(=NN=C2Cl)CC3=CC=NC=C3
(2)InChI: InChI=1S/C14H10ClN3/c15-14-12-4-2-1-3-11(12)13(17-18-14)9-10-5-7-16-8-6-10/h1-8H,9H2
(3)InChIKey: LVSFOJFCLFTXTO-UHFFFAOYSA-N

Product Name

1-CHLORO-4-(4-PYRIDINYLMETHYL)PHTHALAZINE

Phthalazine,1-chloro-4-(4-pyridinylmethyl)- Specification

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