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  • Methyl indole-6-carboxylate
Name:Methyl indole-6-carboxylate
CAS No:50820-65-0

PRODUCT DESCRIPTION

【Name】
Methyl indole-6-carboxylate
【Iupac name】
methyl 1H-indole-6-carboxylate
【CAS Registry number】
50820-65-0
【Synonyms】
methyl 1H-indole-6-carboxylate
Indole-6-carboxylic acid methyl ester
Methyl 6-indolecarboxylate
Methyl indole-6-carboxylic acid
【Molecular Formula】
C10H9NO2 (Products with the same molecular formula)
【Molecular Weight】
175.18
【Inchi】
InChI=1/C10H9NO2/c1-13-10(12)8-3-2-7-4-5-11-9(7)6-8/h2-6,11H,1H3
【Canonical SMILES】
COC(=O)C1=CC2=C(C=C1)C=CN2
【MOL File】
50820-65-0.mol

Chemical and Physical Properties

【Appearance】
Off-white crystalline powder
【Density】
1.253 g/cm3
【Melting Point】
76-80℃
【Boiling Point】
331.7 °C at 760 mmHg
【Refractive Index】
1.639
【Flash Point】
154.4 °C
【Computed Properties】
Molecular Weight:175.18396 [g/mol]
Molecular Formula:C10H9NO2
XLogP3:2.5
H-Bond Donor:1
H-Bond Acceptor:2
Rotatable Bond Count:2
Tautomer Count:4
Exact Mass:175.063329
MonoIsotopic Mass:175.063329
Topological Polar Surface Area:42.1
Heavy Atom Count:13
Formal Charge:0
Complexity:205
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 Donor Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:2
Effective Rotor Count:2
Conformer Sampling RMSD:0.6
CID Conformer Count:3

Safety and Handling

【Hazard Codes】
Xi:Irritant;
【Risk Statements】
R36/37/38
【Safety Statements 】
S26;S36
【HazardClass】
IRRITANT
【Hazard Note】

Irritant

【Safety】

Safety Information of Methyl indole-6-carboxylate (CAS NO.50820-65-0):
Hazard Codes:?IrritantXi
Risk Statements: 36/37/38?
R36/37/38:Irritating to eyes, respiratory system and skin. 
Safety Statements: 26-36?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36:Wear suitable protective clothing. 
WGK Germany: 3
Hazard Note: Irritant 
HazardClass: IRRITANT

【Specification】

?Methyl indole-6-carboxylate (CAS NO.50820-65-0), its Synonyms are 6-Indolecarboxylic acid methyl ester ; Methyl indole-6-carboxylic acid ; Indole-6-carboxylic acid methyl ester .

Use and Manufacturing

【Usage】

 Methyl indole-6-carboxylate (CAS NO.50820-65-0) is used as an indole compound for treating pain, inflammation and other conditions.

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