CAS No.22960-16-3,Isoquinoline-4-carbaldehyde Suppliers

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Basic Information

Molecular Structure:
CAS No.:	22960-16-3
Name:	Isoquinoline-4-carbaldehyde
Article Data:	19

Formula:	C₁₀H₇NO
Molecular Weight:	157.172
Synonyms:	4-Formylisoquinoline;
Density:	1.224 g/cm³
Melting Point:	101-106℃
Boiling Point:	331.718 °C at 760 mmHg
Flash Point:	162.428 °C
Hazard Symbols:	Xn
Risk Codes:	22-36-36/37/38-20/21/22
Safety:	26-36/37/39-22
PSA:	29.96000
LogP:	2.04730

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Specification

The Isoquinoline-4-carbaldehyde, with the cas registry number 22960-16-3, is also called Isoquinoline-4-carbaldehyde. It belongs to the following product categories: Aldehyde; Carbonyl Compounds; Heterocycles; Isoquinoline Derivertives; Building Blocks; Isoquinoline. And the molecular formula of the chemical is C₁₀H₇NO.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.37; (4)ACD/LogD (pH 7.4): 1.38; (5)ACD/BCF (pH 5.5): 6.51; (6)ACD/BCF (pH 7.4): 6.57; (7)ACD/KOC (pH 5.5): 132.65; (8)ACD/KOC (pH 7.4): 133.92; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 29.96 Å²; (13)Index of Refraction: 1.687; (14)Molar Refractivity: 48.93 cm³; (15)Molar Volume: 128.4 cm³; (16)Polarizability: 19.4×10^-24cm³; (17)Surface Tension: 55.3 dyne/cm; (18)Density: 1.223 g/cm³; (19)Flash Point: 162.4 °C; (20)Enthalpy of Vaporization: 57.44 kJ/mol; (21)Boiling Point: 331.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000153 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=Cc2c1c(cccc1)cnc2
(2)InChI: InChI=1/C10H7NO/c12-7-9-6-11-5-8-3-1-2-4-10(8)9/h1-7H
(3)InChIKey: RNQQJLYJLDQGGL-UHFFFAOYAN