CAS No.79694-16-9,4-Propoxylmandelic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	79694-16-9
Name:	4-Propoxylmandelic acid
Article Data:	2

Formula:	C₁₁H₁₄O₄
Molecular Weight:	210.23
Synonyms:	4-Propoxymandelicacid;P-propoxy mandelic acid;2-hydroxy-2-(4-propoxyphenyl)acetic acid;Hydroxy(4-propoxyphenyl)acetic acid;
Density:	1.221 g/cm³
Melting Point:	135-137 ºC
Boiling Point:	387.1 ºC at 760 mmHg
Flash Point:	151.7 ºC
Appearance:	white crystal
Hazard Symbols:	Xi
PSA:	66.76000
LogP:	1.59340

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Specification

The Benzeneacetic acid, a-hydroxy-4-propoxy-, with the CAS registry number 79694-16-9, is also known as 4-Propoxymandelicacid. This chemical's molecular formula is C₁₁H₁₄O₄ and formula weight is 210.23. What's more, its IUPAC name is 2-methoxy-2-phenylacetic acid. Its systematic name is hydroxy(4-propoxyphenyl)acetic acid. It is irritant.

Physical properties of Benzeneacetic acid, a-hydroxy-4-propoxy- are: (1)ACD/LogP: 1.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.56; (4)ACD/LogD (pH 7.4): -1.76; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 44.76 Å²; (13)Index of Refraction: 1.55; (14)Molar Refractivity: 54.84 cm³; (15)Molar Volume: 172.1 cm³; (16)Surface Tension: 49.7 dyne/cm; (17)Density: 1.221 g/cm³; (18)Flash Point: 151.7 °C; (19)Enthalpy of Vaporization: 67.09 kJ/mol; (20)Boiling Point: 387.1 °C at 760 mmHg; (21)Vapour Pressure: 1.1E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C(O)C(O)c1ccc(OCCC)cc1
(2)InChI: InChI=1S/C11H14O4/c1-2-7-15-9-5-3-8(4-6-9)10(12)11(13)14/h3-6,10,12H,2,7H2,1H3,(H,13,14)
(3)InChIKey: UBHMYNPCDNGWBM-UHFFFAOYSA-N