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| CAS No.: | 72093-04-0 |
|---|---|
| Name: | 3-CHLORO-4-METHYLPYRIDINE |
| Article Data: | 4 |
| Molecular Structure: | |
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|
|
| Formula: | C6H6ClN |
| Molecular Weight: | 127.573 |
| Synonyms: | 4-Picoline,3-chloro- (6CI);3-Chloro-4-methylpyridine;3-Chloro-4-picoline; |
| Density: | 1.15 g/cm3 |
| Boiling Point: | 175.6 °C at 760 mmHg |
| Flash Point: | 74.9 °C |
| Hazard Symbols: |
 Xi, Xn
|
| Risk Codes: | 36/37/38-41-37/38-22 |
| Safety: | 26-36/37/39-39 |
| PSA: | 12.89000 |
| LogP: | 2.04340 |
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Specification
The IUPAC name of 3-Chloro-4-methylpyridine is 3-chloro-4-methylpyridine. With the CAS registry number 72093-04-0, it is also named as Pyridine,3-chloro-4-methyl-. The product's categories are Pharmacetical; Pyridines; C6 Heterocyclic Building Blocks; Halogenated Heterocycles; Heterocyclic Building Blocks. In addition, its molecular formula is C6H6ClN and molecular weight is 127.57.
The other characteristics of 3-Chloro-4-methylpyridine can be summarized as: (1)ACD/LogP: 2.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.02; (4)ACD/LogD (pH 7.4): 2.03; (5)ACD/BCF (pH 5.5): 20.27; (6)ACD/BCF (pH 7.4): 20.53; (7)ACD/KOC (pH 5.5): 298.83; (8)ACD/KOC (pH 7.4): 302.67; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 12.89 Å2; (13)Index of Refraction: 1.526; (14)Molar Refractivity: 34.06 cm3; (15)Molar Volume: 110.8 cm3; (16)Polarizability: 13.5×10-24cm3; (17)Surface Tension: 37.7 dyne/cm; (18)Density: 1.15 g/cm3; (19)Flash Point: 74.9 °C; (20)Enthalpy of Vaporization: 39.51 kJ/mol; (21)Boiling Point: 175.6 °C at 760 mmHg; (22)Vapour Pressure: 1.53 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following: it is harmful if swallowed, and risk of serious damage to the eyes. It also irritates to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: CC1=C(C=NC=C1)Cl
(2)InChI: InChI=1S/C6H6ClN/c1-5-2-3-8-4-6(5)7/h2-4H,1H3
(3)InChIKey: VLNXNJMHLZFECV-UHFFFAOYSA-N