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CAS No.: | 27311-63-3 |
---|---|
Name: | 1-Isoquinolinemethanol |
Article Data: | 17 |
Molecular Structure: | |
Formula: | C10H9NO |
Molecular Weight: | 159.188 |
Synonyms: | 1-Isoquinolinylmethanol;isoquinolin-1-ylmethanol; |
Density: | 1.218 g/cm3 |
Melting Point: | 80ºC |
Boiling Point: | 335.1 °C at 760 mmHg |
Flash Point: | 156.5 °C |
Hazard Symbols: | R36/37/38:Irritating to eyes, respiratory system and skin.; |
Risk Codes: | Xi:Irritant; "> Xi:Irritant; |
PSA: | 33.12000 |
LogP: | 1.72710 |
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The 1-Isoquinolinemethanol, with the CAS registry number 27311-63-3, has the systematic name of isoquinolin-1-ylmethanol. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C10H9NO.
The characteristics of 1-Isoquinolinemethanol are as followings: (1)ACD/LogP: 0.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.72; (4)ACD/LogD (pH 7.4): 0.77; (5)ACD/BCF (pH 5.5): 2.02; (6)ACD/BCF (pH 7.4): 2.27; (7)ACD/KOC (pH 5.5): 55.66; (8)ACD/KOC (pH 7.4): 62.64; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 22.12 Å2; (13)Index of Refraction: 1.667; (14)Molar Refractivity: 48.63 cm3; (15)Molar Volume: 130.5 cm3; (16)Polarizability: 19.28×10-24cm3; (17)Surface Tension: 56.9 dyne/cm; (18)Density: 1.218 g/cm3; (19)Flash Point: 156.5 °C; (20)Enthalpy of Vaporization: 61.02 kJ/mol; (21)Boiling Point: 335.1 °C at 760 mmHg; (22)Vapour Pressure: 4.82E-05 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OCc2nccc1ccccc12
(2)InChI: InChI=1/C10H9NO/c12-7-10-9-4-2-1-3-8(9)5-6-11-10/h1-6,12H,7H2
(3)InChIKey: HQABEHZXAJHCLV-UHFFFAOYAA