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27104-73-0

Basic Information
CAS No.: 27104-73-0
Name: Methyl 3-isoquinolinecarboxylate
Article Data: 23
Molecular Structure:
Molecular Structure of 27104-73-0 (Methyl 3-isoquinolinecarboxylate)
Formula: C11H9NO2
Molecular Weight: 187.198
Synonyms: Methyl isoquinoline-3-carboxylate;3-(Methoxycarbonyl)isoquinoline;Methyl 3-isoquinolinecarboxylate;
EINECS: -0
Density: 1.21 g/cm3
Melting Point: 84-88 ºC
Boiling Point: 344.6 °Cat760mmHg
Flash Point: 162.2 °C
Appearance: Cream powder
Hazard Symbols:
Risk Codes: R36/37/38   
Safety: S26;S37/39
PSA: 39.19000
LogP: 2.02140
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Chemistry

IUPAC Name: Methyl isoquinoline-3-carboxylate 
Following is the structure of 3-Isoquinolinecarboxylicacid, methyl ester (CAS NO.27104-73-0):
                      
Empirical Formula: C11H9NO2
Molecular Weight: 187.1947 
Index of Refraction: 1.614
Molar Refractivity: 53.95 cm3
Molar Volume: 154.6 cm3
Density: 1.21 g/cm3
Flash Point: 162.2 °C
Melting point: 86-88 °C
Polarizability: 21.39 10-24cm3
Surface Tension: 49.4 dyne/cm
Enthalpy of Vaporization: 58.86 kJ/mol
Boiling Point: 344.6 °C at 760 mmHg
Vapour Pressure: 6.5E-05 mmHg at 25 °C
Appearance of 3-Isoquinolinecarboxylicacid, methyl ester (CAS NO.27104-73-0): Cream powder 
Product Categories: Esters; Quinolines, Isoquinolines & Quinoxalines; Quinolines, Isoquinolines & Quinoxalines; Building Blocks; Heterocyclic Building Blocks; Isoquinolines
Canonical SMILES: COC(=O)C1=CC2=CC=CC=C2C=N1
InChI: InChI=1S/C11H9NO2/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10/h2-7H,1H3
InChIKey: ZBCGBIZQNMVMPC-UHFFFAOYSA-N

Toxicity Data With Reference

 3-Isoquinolinecarboxylicacid, methyl ester (CAS NO.27104-73-0) hasn't been listed as a carcinogen by ACGIH, IARC, NTP, or CA Prop 65. And the toxicological properties have not been fully investigated.

Safety Profile

Hazard Codes: IrritantXi
Risk Statements: 36/37/38 
R36/37/38:Irritating to eyes, respiratory system and skin. 
Safety Statements: 26-37/39 
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.
WGK Germany: 3
Hazard Note: Irritant

Specification

 3-Isoquinolinecarboxylicacid, methyl ester , its cas register number 27104-73-0. It also can be called Methyl 3-isoquinolinecarboxylate ; and Methyl isoquinoline-3-carboxylate . 
 3-Isoquinolinecarboxylicacid, methyl ester (CAS NO.27104-73-0) should avoid the condition like incompatible materials. It is not compatible with strong oxidizing agents, acids, bases. And also prevent it to broken down into hazardous decomposition products: Nitrogen oxides, carbon monoxide, carbon dioxide. However, its hazardous polymerization has not been reported.