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53860-74-5

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Basic Information
CAS No.: 53860-74-5
Name: 6-Methoxy-2-benzofurancarbaldehyde
Article Data: 5
Molecular Structure:
Molecular Structure of 53860-74-5 (6-Methoxy-2-benzofurancarbaldehyde)
Formula: C10H8O3
Molecular Weight: 176.17
Synonyms: 6-Methoxy-2-benzofurancarboxaldehyde;6-Methoxybenzofuran-2-carbaldehyde;6-Methoxy-1-benzofuran-2-carbaldehyde;
Density: 1.24 g/cm3
Melting Point: 78-80 °C
Boiling Point: 296 °C at 760 mmHg
Flash Point: 132.8 °C
PSA: 39.44000
LogP: 2.25390
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Specification

The 2-Benzofurancarboxaldehyde, 6-methoxy-, with the CAS registry number 53860-74-5, is also known as 6-Methoxy-2-benzofurancarboxaldehyde. This chemical's molecular formula is C10H8O3 and molecular weight is 176.17. What's more, its systematic name is 6-methoxy-1-benzofuran-2-carbaldehyde. Its classification code is Drug / Therapeutic Agent.

Physical properties of 2-Benzofurancarboxaldehyde, 6-methoxy- are: (1)ACD/LogP: 1.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.94; (4)ACD/LogD (pH 7.4): 1.94; (5)ACD/BCF (pH 5.5): 17.46; (6)ACD/BCF (pH 7.4): 17.46; (7)ACD/KOC (pH 5.5): 269.62; (8)ACD/KOC (pH 7.4): 269.62; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 39.44 Å2; (13)Index of Refraction: 1.619; (14)Molar Refractivity: 49.82 cm3; (15)Molar Volume: 142 cm3; (16)Polarizability: 19.75×10-24cm3; (17)Surface Tension: 44.5 dyne/cm; (18)Density: 1.24 g/cm3; (19)Flash Point: 132.8 °C; (20)Enthalpy of Vaporization: 53.58 kJ/mol; (21)Boiling Point: 296 °C at 760 mmHg; (22)Vapour Pressure: 0.00147 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC1=CC2=C(C=C1)C=C(O2)C=O
(2)InChI: InChI=1S/C10H8O3/c1-12-8-3-2-7-4-9(6-11)13-10(7)5-8/h2-6H,1H3
(3)InChIKey: GOFAYQFZGHXFTL-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 800mg/kg (800mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 12, Pg. 383, 1977.