Methyl 1-isoquinolylacetate supplier

Name
1-Isoquinolineacetic acid methyl ester
EINECS
CAS No. 69582-93-0
Article Data1
CAS DataBase
Density 1.186 g/cm³
Solubility
Melting Point 47-48 °C
Formula C₁₂H₁₁NO₂
Boiling Point 328 °C at 760 mmHg
Molecular Weight 201.22
Flash Point 152.2 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Methyl1-isoquinolylacetate;
PSA 39.19000
LogP 1.95030

Methyl 1-isoquinolylacetate Specification

The CAS register number of Methyl 1-isoquinolylacetate is 69582-93-0. It also can be called as 1-Isoquinolineacetic acid methyl ester and the systematic name about this chemical is methyl isoquinolin-1-ylacetate. The molecular formula about this chemical is C₁₂H₁₁NO₂and molecular weight is 201.22.

Physical properties about Methyl 1-isoquinolylacetate are: (1)ACD/LogP: 1.70; (2)ACD/LogD (pH 5.5): 1.64; (3)ACD/LogD (pH 7.4): 1.7; (4)ACD/BCF (pH 5.5): 10.11; (5)ACD/BCF (pH 7.4): 11.6; (6)ACD/KOC (pH 5.5): 175.17; (7)ACD/KOC (pH 7.4): 201.1; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 39.19Å²; (11)Index of Refraction: 1.601; (12)Molar Refractivity: 58.14 cm³; (13)Molar Volume: 169.5 cm³; (14)Polarizability: 23.04x10^-24cm³; (15)Surface Tension: 48 dyne/cm; (16)Enthalpy of Vaporization: 57.04 kJ/mol; (17)Boiling Point: 328 °C at 760 mmHg; (18)Vapour Pressure: 0.000194 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)Cc2nccc1ccccc12
(2)InChI: InChI=1/C12H11NO2/c1-15-12(14)8-11-10-5-3-2-4-9(10)6-7-13-11/h2-7H,8H2,1H3
(3)InChIKey: OGVLKYKVZIKHLK-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C12H11NO2/c1-15-12(14)8-11-10-5-3-2-4-9(10)6-7-13-11/h2-7H,8H2,1H3
(5)Std. InChIKey: OGVLKYKVZIKHLK-UHFFFAOYSA-N

Product Name

1-Isoquinolineacetic acid methyl ester

Methyl 1-isoquinolylacetate Specification

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