Isoquinoline, 1-ethyl- supplier

Name
Isoquinoline, 1-ethyl-
EINECS
CAS No. 7661-60-1
Article Data22
CAS DataBase
Density 1.05 g/cm³
Solubility
Melting Point
Formula C₁₁H₁₁N
Boiling Point 268.8 °C at 760 mmHg
Molecular Weight 157.215
Flash Point 111.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1-Ethylisoquinoline;
PSA 12.89000
LogP 2.79720

Isoquinoline, 1-ethyl- Specification

The Isoquinoline, 1-ethyl-, with the CAS registry number 7661-60-1, has the systematic name of 1-ethylisoquinoline. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₁₁H₁₁N.

The characteristics of Isoquinoline, 1-ethyl- are as followings: (1)ACD/LogP: 2.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.26; (4)ACD/LogD (pH 7.4): 2.93; (5)ACD/BCF (pH 5.5): 21.14; (6)ACD/BCF (pH 7.4): 97.69; (7)ACD/KOC (pH 5.5): 197.37; (8)ACD/KOC (pH 7.4): 912.1; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 12.89 Å²; (13)Index of Refraction: 1.608; (14)Molar Refractivity: 51.73 cm³; (15)Molar Volume: 149.5 cm³; (16)Polarizability: 20.5×10^-24cm³; (17)Surface Tension: 42.4 dyne/cm; (18)Density: 1.05 g/cm³; (19)Flash Point: 111.4 °C; (20)Enthalpy of Vaporization: 48.65 kJ/mol; (21)Boiling Point: 268.8 °C at 760 mmHg; (22)Vapour Pressure: 0.0124 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: n1c(c2c(cc1)cccc2)CC
(2)InChI: InChI=1/C11H11N/c1-2-11-10-6-4-3-5-9(10)7-8-12-11/h3-8H,2H2,1H3
(3)InChIKey: UBDYMAZEEMMDCG-UHFFFAOYAP

Product Name

Isoquinoline, 1-ethyl-

Isoquinoline, 1-ethyl- Specification

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