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5632-15-5 structure

Quinoline, 2-(bromomethyl)-

Iupac Name:2-(bromomethyl)quinoline
CAS No.:5632-15-5
Molecular Weight:320.4099
Molecular Formula:C15H20N4O2S (isomer)
2. 3D Conformer
3. Properties
3.1 Density
1.28
3.2 Boiling Point
422.5°Cat760mmHg
3.3 Refractive Index
1.642
3.4 Flash Point
209.3°C
3.5 HS Code
2933499090
4. Safety and Handling
4.1 Hazard Codes
Xi
4.2 Specification

The 2-Bromomethylquinoline with cas registry number of 5632-15-5 is a kind of quinoline compounds. Both its systematic name and IUPAC name are the same which is called 2-(bromomethyl)quinoline.

The physical properties about this chemical are: (1)ACD/LogP: 2.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 77; (6)ACD/BCF (pH 7.4): 77; (7)ACD/KOC (pH 5.5): 776; (8)ACD/KOC (pH 7.4): 780; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.673; (13)Molar Refractivity: 54.835 cm3; (14)Molar Volume: 146.265 cm3; (15)Surface Tension: 52.762 dyne/cm; (16)Density: 1.518 g/cm3; (17)Flash Point: 135.535 °C; (18)Enthalpy of Vaporization: 51.895 kJ/mol; (19)Boiling Point: 300.495 °C at 760 mmHg; (20)Vapour Pressure: 0.002 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: BrCc1ccc2ccccc2n1;
(2)InChI: InChI=1/C10H8BrN/c11-7-9-6-5-8-3-1-2-4-10(8)12-9/h1-6H,7H2;
(3)InChIKey: NNAYPIDFVQLEDK-UHFFFAOYAT

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H318 Causes serious eye damage

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell.

P330 Rinse mouth.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/…

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Precursor and Product
7. Computational chemical data
  • Molecular Weight:320.4099g/mol
  • Molecular Formula:C15H20N4O2S
  • XLogP3-AA:0.3
  • Exact Mass:320.130697
  • Monoisotopic Mass:320.130697
  • Complexity:461
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:88.9
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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