Identification and Related Records
- 【CAS Registry number】
- 3510-66-5
- 【Molecular Formula】
- C6H6BrN (Products with the same molecular formula)
3510-66-5.mol
Chemical and Physical Properties
- 【Computed Properties】
- Molecular Weight:172.02254 [g/mol]
Molecular Formula:C6H6BrN
XLogP3:2.4
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:0
Exact Mass:170.968362
MonoIsotopic Mass:170.968362
Topological Polar Surface Area:12.9
Heavy Atom Count:8
Formal Charge:0
Complexity:74.9
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:1
Effective Rotor Count:0
Conformer Sampling RMSD:0.4
CID Conformer Count:1
Safety and Handling
- 【Specification】
-
The 2-Bromo-5-methylpyridine?with cas registry number of 3510-66-5 is light brown solid. It belongs to the following categories: blocks; Bromides; Pyridines, Pyrimidines, Purines and Pteredines; Aromatics Compounds; Bromopyridines; Halopyridines; Heterocycles; Boronic Acid; Halogenated Heterocycles; Heterocyclic Building Blocks.?Both its systematic name and IUPAC name are the same which is called 2-bromo-5-methylpyridine.
The physical properties about this chemical are:?(1)ACD/LogP: 1.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.99; (4)ACD/LogD (pH 7.4): 1.99; (5)ACD/BCF (pH 5.5): 19.2; (6)ACD/BCF (pH 7.4): 19.2; (7)ACD/KOC (pH 5.5): 288.51; (8)ACD/KOC (pH 7.4): 288.53; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.553; (13)Molar Refractivity: 36.85 cm3; (14)Molar Volume: 115.1 cm3; (15)Surface Tension: 40 dyne/cm; (16)Density: 1.494 g/cm3; (17)Flash Point: 86.1 °C; (18)Enthalpy of Vaporization: 43.66 kJ/mol; (19)Boiling Point: 218.7 °C at 760 mmHg; (20)Vapour Pressure: 0.183 mmHg at 25°C.
Preparation of?2-Bromo-5-methylpyridine: it can be made by?5-methyl-pyridin-2-ylamine by using?reagents HBr, NaNO2 at?temperature?of -20 ℃.
Uses of?2-Bromo-5-methylpyridine: it can?be used to prepare?6-bromo-nicotinic acid by using?reagent aq. KMnO4.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin and harmful by inhalation, in contact with skin and if swallowed. Therefore, wear suitable protective clothing, gloves and eye/face protection during using it. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.You can still convert the following datas into molecular structure:
(1)SMILES: Cc1ccc(nc1)Br;
(2)InChI: InChI=1/C6H6BrN/c1-5-2-3-6(7)8-4-5/h2-4H,1H3;
(3)InChIKey: YWNJQQNBJQUKME-UHFFFAOYAE
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