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| CAS No.: | 31058-83-0 |
|---|---|
| Name: | (6-Chloro-pyrimidin-4-yl)-dimethyl-amine |
| Molecular Structure: | |
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| Formula: | C6H8ClN3 |
| Molecular Weight: | 157.603 |
| Synonyms: | 4-Chloro-6-(dimethylamino)pyrimidine; |
| Density: | 1.253 g/cm3 |
| Melting Point: | 102-103 °C |
| Boiling Point: | 271.407 °C at 760 mmHg |
| Flash Point: | 117.943 °C |
| Risk Codes: | 43 |
| Safety: | 36/37 |
| PSA: | 29.02000 |
| LogP: | 1.19600 |
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Specification
The (6-Chloro-pyrimidin-4-yl)-dimethyl-amine, with the CAS registry number 31058-83-0, is also known as 4-Chloro-6-(dimethylamino)pyrimidine. This chemical's molecular formula is C6H8ClN3 and molecular weight is 157.6008. What's more, its IUPAC name is 6-Chloro-N, N-dimethylpyrimidin-4-amine.
Physical properties about (6-Chloro-pyrimidin-4-yl)-dimethyl-amine are: (1)ACD/LogP: 0.14; (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): 12; (6)ACD/BCF (pH 7.4): 12; (7)ACD/KOC (pH 5.5): 211; (8)ACD/KOC (pH 7.4): 212; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 29.02 Å2; (13)Index of Refraction: 1.576; (14)Molar Refractivity: 41.644 cm3; (15)Molar Volume: 125.823 cm3; (16)Polarizability: 16.509×10-24 cm3; (17)Surface Tension: 49.335 dyne/cm; (18)Density: 1.253 g/cm3; (19)Flash Point: 117.943 °C; (20)Enthalpy of Vaporization: 50.964 kJ/mol; (21)Boiling Point: 271.407 °C at 760 mmHg; (22)Vapour Pressure: 0.006 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Clc1cc(ncn1)N(C)C
(2) InChI: InChI=1/C6H8ClN3/c1-10(2)6-3-5(7)8-4-9-6/h3-4H,1-2H3
(3) InChIKey: WAGVAZQFCOMORW-UHFFFAOYAJ