CAS No.81805-98-3,7-HYDROXY-1,3-BENZODIOXOLE-5-CARBOXALDEHYDE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	81805-98-3
Name:	7-HYDROXY-1,3-BENZODIOXOLE-5-CARBOXALDEHYDE
Article Data:	3

Formula:	C₈H₆O₄
Molecular Weight:	166.133
Synonyms:	3-Hydroxy-4,5-(methylenedioxy)benzaldehyde;
EINECS:	604-604-1
Density:	1.5 g/cm³
Boiling Point:	313.1 °C at 760 mmHg
Flash Point:	134.1 °C
PSA:	55.76000
LogP:	0.93340

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Specification

The 1,3-Benzodioxole-5-carboxaldehyde,7-hydroxy-, with the CAS registry number 81805-98-3, is also known as 7-Hydroxybenzo[d][1,3]dioxole-5-carbaldehyde. This chemical's molecular formula is C₈H₆O₄ and molecular weight is 166.13. What's more, its systematic name is called 7-Hydroxy-1,3-benzodioxole-5-carbaldehyde.

Physical properties about 1,3-Benzodioxole-5-carboxaldehyde,7-hydroxy- are: (1) ACD/LogP: 0.45; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 0.45; (4) ACD/LogD (pH 7.4): 0.43; (5) ACD/BCF (pH 5.5): 1.29; (6) ACD/BCF (pH 7.4): 1.25; (7) ACD/KOC (pH 5.5): 41.8; (8) ACD/KOC (pH 7.4): 40.46; (9) #H bond acceptors: 4; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 2; (12) Polar Surface Area: 55.76 Å²; (13) Index of Refraction: 1.663; (14) Molar Refractivity: 41.04 cm³; (15) Molar Volume: 110.7 cm³; (16) Surface Tension: 72.1 dyne/cm; (17) Density: 1.5 g/cm³; (18)Flash Point: 134.1 °C; (19) Enthalpy of Vaporization: 57.62 kJ/mol; (20) Boiling Point: 313.1 °C at 760 mmHg; (21) Vapour Pressure: 0.000276 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=Cc1cc2OCOc2c(O)c1
(2) InChI: InChI=1/C8H6O4/c9-3-5-1-6(10)8-7(2-5)11-4-12-8/h1-3,10H,4H2
(3) InChIKey: WRORPNYJRVGCGT-UHFFFAOYAD