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Quinoline,6-methoxy-2-methyl-(CAS No. 1078-28-0)

Quinoline,6-methoxy-2-methyl- C11H11NO (cas 1078-28-0) Molecular Structure

1078-28-0 Structure

Identification and Related Records

【Name】
Quinoline,6-methoxy-2-methyl-
【Iupac name】
6-methoxy-2-methylquinoline
【CAS Registry number】
1078-28-0
【Synonyms】
Quinaldine,6-methoxy- (6CI,7CI,8CI)
2-Methyl-6-methoxyquinoline
6-Methoxy-2-methylquinoline
NSC 15557
【EINECS(EC#)】
214-080-1
【Molecular Formula】
C11H11NO (Products with the same molecular formula)
【Molecular Weight】
173.21
【Inchi】
InChI=1/C11H11NO/c1-8-3-4-9-7-10(13-2)5-6-11(9)12-8/h3-7H,1-2H3
【InChIKey】
NAGJQQFMJKMXJQ-UHFFFAOYSA-N
【Canonical SMILES】
CC1=NC2=C(C=C1)C=C(C=C2)OC
【MOL File】
1078-28-0.mol

Chemical and Physical Properties

【Appearance】
Powder.
【Density】
0.973
【Melting Point】
61-65℃
【Boiling Point】
95 - 96 (0.5 torr)
【Vapour】
0.00467mmHg at 25°C
【Refractive Index】
1.599
【Flash Point】
104.9°C
【Stability】
Stable under normal temperatures and pressures.
【Storage temp】
Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
【Computed Properties】
Molecular Weight:173.21114 [g/mol]
Molecular Formula:C11H11NO
XLogP3:2.6
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:1
Exact Mass:173.084064
MonoIsotopic Mass:173.084064
Topological Polar Surface Area:22.1
Heavy Atom Count:13
Formal Charge:0
Complexity:172
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:2
Feature 3D Ring Count:2
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:2

Safety and Handling

【Hazard Codes】
Xi:Irritant;
【Risk Statements】
R36/37/38
【Safety Statements 】
S26;S37/39
【HazardClass】
IRRITANT
【Safety】

Hazard Codes of Quinoline,6-methoxy-2-methyl- (CAS NO.1078-28-0): IrritantXi
Risk Statements: 36/37/38 
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 26-37/39-24/25 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S37/39: Wear suitable gloves and eye/face protection. 
S24/25: Avoid contact with skin and eyes.
WGK Germany: 3
HazardClass: IRRITANT

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