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Quinoline,8-bromo-4-chloro-2-methyl-(CAS No. 1201-07-6)

Quinoline,8-bromo-4-chloro-2-methyl- C10H7BrClN (cas 1201-07-6) Molecular Structure

1201-07-6 Structure

Identification and Related Records

【Name】
Quinoline,8-bromo-4-chloro-2-methyl-
【Iupac name】
8-bromo-4-chloro-2-methylquinoline
【CAS Registry number】
1201-07-6
【Synonyms】
Quinaldine,8-bromo-4-chloro- (7CI,8CI)
【Molecular Formula】
C10H7BrClN (Products with the same molecular formula)
【Molecular Weight】
256.53
【Inchi】
InChI=1/C10H7BrClN/c1-6-5-9(12)7-3-2-4-8(11)10(7)13-6/h2-5H,1H3
【Canonical SMILES】
CC1=NC2=C(C=CC=C2Br)C(=C1)Cl
【MOL File】
1201-07-6.mol

Chemical and Physical Properties

【Density】
1.591g/cm3
【Boiling Point】
321.9°Cat760mmHg
【Vapour】
0.000546mmHg at 25°C
【Refractive Index】
1.661
【Flash Point】
148.5°C
【Computed Properties】
Molecular Weight:256.52628 [g/mol]
Molecular Formula:C10H7BrClN
XLogP3-AA:3.9
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:0
Exact Mass:254.94504
MonoIsotopic Mass:254.94504
Topological Polar Surface Area:12.9
Heavy Atom Count:13
Formal Charge:0
Complexity:188
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:2
Effective Rotor Count:0
Conformer Sampling RMSD:0.4
CID Conformer Count:1

Safety and Handling

【Specification】

The 8-Bromo-4-chloro-2-methylquinoline, with the CAS registry number 1201-07-6, is also known as 8-Bromo-4-chloro-2-methyl-quinoline and Quinoline, 8-bromo-4-chloro-2-methyl-. This chemical's molecular formula is C10H7BrClN and molecular weight is 256.53. What's more, both its IUPAC name and systematic name are the same which is called 8-Bromo-4-chloro-2-methylquinoline.

Physical properties about 8-Bromo-4-chloro-2-methylquinoline are: (1) ACD/LogP: 4.01; (2) # of Rule of 5 Violations: 0; (3) #H bond acceptors: 1; (4) #H bond donors: 0; (5) #Freely Rotating Bonds: 0; (6) Polar Surface Area: 12.89 Å2; (7) Index of Refraction: 1.661; (8) Molar Refractivity: 59.59 cm3; (9) Molar Volume: 161.1 cm3; (10) Surface Tension: 50.3 dyne/cm; (11) Density: 1.591 g/cm3; (12) Flash Point: 148.5 °C; (13) Enthalpy of Vaporization: 54.12 kJ/mol; (14) Boiling Point: 321.9 °C at 760 mmHg; (15) Vapour Pressure: 0.000546 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc1cccc2c(Cl)cc(nc12)C
(2) InChI: InChI=1/C10H7BrClN/c1-6-5-9(12)7-3-2-4-8(11)10(7)13-6/h2-5H,1H3
(3) InChIKey: SDVHWORPDUOWDV-UHFFFAOYAD

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