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Isoquinoline-5-carbaldehyde

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Isoquinoline-5-carbaldehyde

EINECS -0
CAS No. 80278-67-7 Density 1.224 g/cm3
PSA 29.96000 LogP 2.04730
Solubility N/A Melting Point 113-116°C
Formula C10H7NO Boiling Point 331.718 °C at 760 mmHg
Molecular Weight 157.172 Flash Point 162.428 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38-22
Molecular Structure Molecular Structure of 80278-67-7 (ISOQUINOLINE-5-CARBALDEHYDE) Hazard Symbols HarmfulXn
Synonyms

Isoquinoline-5-carbaldehyde;

Article Data 8

Isoquinoline-5-carbaldehyde Specification

The Isoquinoline-5-carbaldehyde with the CAS number 80278-67-7 is also called 5-Isoquinolinecarboxaldehyde. Its molecular formula is C10H7NO. This chemical belongs to the following product categories: (1)Aldehyde; (2)Isoquinoline Derivertives; (3)Building Blocks; (4)Isoquinoline; (5)Building Blocks; (6)Heterocyclic Building Blocks; (7)Isoquinolines.

The properties of the Isoquinoline-5-carbaldehyde are: (1)ACD/LogP: 1.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.251; (4)ACD/LogD (pH 7.4): 1.295; (5)ACD/BCF (pH 5.5): 5.133; (6)ACD/BCF (pH 7.4): 5.674; (7)ACD/KOC (pH 5.5): 109.037; (8)ACD/KOC (pH 7.4): 120.522; (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: 48.939 cm3; (15)Molar Volume: 128.439 cm3; (16)Polarizability: 19.401×10-24cm3; (17)Surface Tension: 55.34 dyne/cm; (18)Enthalpy of Vaporization: 57.442 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

While using this chemical, you should be very cautious. This chemical is harmful if swallowed. It is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc2cnccc2c(c1)C=O
(2)InChI: InChI=1/C10H7NO/c12-7-9-3-1-2-8-6-11-5-4-10(8)9/h1-7H
(3)InChIKey: ILRSABOCKMOFGW-UHFFFAOYAB

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