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Quinoline,6-bromo-2-methyl-(CAS No. 877-42-9)

Quinoline,6-bromo-2-methyl- C10H8BrN (cas 877-42-9) Molecular Structure

877-42-9 Structure

Identification and Related Records

【Name】
Quinoline,6-bromo-2-methyl-
【Iupac name】
6-bromo-2-methylquinoline
【CAS Registry number】
877-42-9
【Synonyms】
Quinaldine,6-bromo- (6CI,7CI,8CI)
2-Methyl-6-bromoquinoline
6-Bromoquinaldine
【Molecular Formula】
C10H8BrN (Products with the same molecular formula)
【Molecular Weight】
222.08
【Inchi】
InChI=1/C10H8BrN/c1-7-2-3-8-6-9(11)4-5-10(8)12-7/h2-6H,1H3
【InChIKey】
SQRYQSKJZVQJAY-UHFFFAOYSA-N
【Canonical SMILES】
CC1=NC2=C(C=C1)C=C(C=C2)Br
【MOL File】
877-42-9.mol

Chemical and Physical Properties

【Appearance】
white to light yellow crystal powder
【Density】
1.488g/cm3
【Melting Point】
101-102℃
【Boiling Point】
299.7°C at 760 mmHg
【Refractive Index】
1.654
【Flash Point】
135°C
【Computed Properties】
Molecular Weight:222.08122 [g/mol]
Molecular Formula:C10H8BrN
XLogP3:3.3
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:0
Exact Mass:220.984012
MonoIsotopic Mass:220.984012
Topological Polar Surface Area:12.9
Heavy Atom Count:12
Formal Charge:0
Complexity:160
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

【Hazard Codes】
Xn:Harmful;
【Risk Statements】
R20/21/22;R36/37/38
【Safety Statements 】
S22;S24/25;S26;S36/37/39
【Hazard Note】
Irritant

Supplier Location

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