2-Chloro-4-pyrimidinecarbonitrile supplier

Name
2-Chloropyrimidine-4-carbonitrile
EINECS
CAS No. 75833-38-4
Article Data11
CAS DataBase
Density 1.438 g/cm³
Solubility
Melting Point 53-55 °C
Formula C₅H₂ClN₃
Boiling Point 331.279 °C at 760 mmHg
Molecular Weight 139.544
Flash Point 154.152 °C
Transport Information
Appearance
Safety 26-36/37
Risk Codes 22-36/37/38
Molecular Structure
Hazard Symbols Xn
Synonyms 2-Chloro-4-cyanopyrimidine;NSC 59978;2-chloropyrimidine-4-carbonitrile;4-Pyrimidinecarbonitrile, 2-chloro-;Pyrimidine-4-carbonitrile, 2-chloro-;
PSA 49.57000
LogP 1.00168

2-Chloro-4-pyrimidinecarbonitrile Specification

The 4-Pyrimidinecarbonitrile,2-chloro-, with the CAS registry number 75833-38-4, has the systematic name and IUPAC name of 2-chloropyrimidine-4-carbonitrile. It belongs to the following product categories: Pyrimidine; Pharmacetical; Building Blocks. And the molecular formula of the chemical is C₅H₂ClN₃.

The characteristics of 4-Pyrimidinecarbonitrile,2-chloro- are as followings: (1)ACD/LogP: 0.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.053; (4)ACD/LogD (pH 7.4): 0.053; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 25.461; (8)ACD/KOC (pH 7.4): 25.461; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 49.57 Å²; (13)Index of Refraction: 1.568; (14)Molar Refractivity: 31.745 cm³; (15)Molar Volume: 97.011 cm³; (16)Polarizability: 12.585×10^-24cm³; (17)Surface Tension: 70.653 dyne/cm; (18)Density: 1.438 g/cm³; (19)Flash Point: 154.152 °C; (20)Enthalpy of Vaporization: 57.394 kJ/mol; (21)Boiling Point: 331.279 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1cnc(nc1C#N)Cl
(2)InChI: InChI=1/C5H2ClN3/c6-5-8-2-1-4(3-7)9-5/h1-2H
(3)InChIKey: HXVQPZSXXYOZMP-UHFFFAOYAW

Product Name

2-Chloropyrimidine-4-carbonitrile

2-Chloro-4-pyrimidinecarbonitrile Specification

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