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4-Methoxybenzaldehyde

ChemSpider ID: 21105937
Molecular Formula: C₈H₈O₂
Average mass: 136.147903 Da
Monoisotopic mass: 136.052429 Da
Systematic name

4-Methoxybenzaldehyde
SMILES and InChIs

SMILES:

COc1ccc(C=O)cc1 Copied

Std. InChI:

InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3 Copied

Std. InChIKey:

ZRSNZINYAWTAHE-UHFFFAOYSA-N Copied
Cite this record
CSID:21105937, http://www.chemspider.com/Chemical-Structure.21105937.html (accessed 18:54, May 24, 2013) Copied

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Data supplied by datasources and users.

Experimental Physico-chemical Properties

Experimental Melting Point:

0-2 deg C (0-2 °C) Alfa Aesar

Experimental Boiling Point:

247-249 deg C (247-249 °C) Alfa Aesar

248 °C Food and Agriculture Organization of the United Nations

Experimental Flash Point:

116 deg C (116 °C) Alfa Aesar

(Colorless, Liquid, Low) Alfa Aesar

Experimental Refraction Index:

1.573 Alfa Aesar

1.568-1.574 Food and Agriculture Organization of the United Nations

Experimental Solubility:

-1.49 Egon Willighagen

Miscellaneous

Appearance:

colourless to slightly yellow liquid with a Intensely sweet, floral odour Food and Agriculture Organization of the United Nations

Safety:

CAUTION: May be harmful if swallowed Alfa Aesar

WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	1.638	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.64	ACD/LogD (pH 7.4):	1.64
ACD/BCF (pH 5.5):	10.34	ACD/BCF (pH 7.4):	10.34
ACD/KOC (pH 5.5):	185.31	ACD/KOC (pH 7.4):	185.31
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.547	Molar Refractivity:	39.684 cm³
Molar Volume:	125.102 cm³	Polarizability:	15.732 10^-24cm³
Surface Tension:	37.2220001220703 dyne/cm	Density:	1.088 g/cm³
Flash Point:	108.889 °C	Enthalpy of Vaporization:	48.518 kJ/mol
Boiling Point:	247.999 °C at 760 mmHg	Vapour Pressure:	0.025000000372529 mmHg at 25°C

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Toxicology/Environmental Databases	Virtual Library

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4-Methoxybenzaldehyde

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Std. InChI:

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4-Methoxybenzaldehyde

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