CAS No.3695-24-7,DL-4-HYDROXY-3-METHOXYMANDELIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	3695-24-7
Name:	DL-4-HYDROXY-3-METHOXYMANDELIC ACID

Formula:	C₉H₁₀O₅
Molecular Weight:	198.175
Synonyms:	(2R)-2-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)acetate;2-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)acetic acid;2-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)acetic acid;
EINECS:	223-017-7
Density:	1.44 g/cm³
Melting Point:	132-134 °C (dec.)(lit.)
Boiling Point:	445.6 °C at 760 mmHg
Flash Point:	184.3 °C
Appearance:	off-white to beige fine crystalline powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	86.99000
LogP:	0.51880

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Specification

The (2S)-2-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)acetate, with the CAS registry number 3695-24-7 and EINECS registry number 3695-24-7, has the systematic name of hydroxy(3-hydroxy-4-methoxyphenyl)acetic acid. It is a kind of off-white to beige fine crystalline powder, and the molecular formula of the chemical is C₉H₁₀O₅.

The characteristics of (2S)-2-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)acetate are as followings: (1)ACD/LogP: -0.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.7; (4)ACD/LogD (pH 7.4): -3.79; (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: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 53.99 Å²; (13)Index of Refraction: 1.606; (14)Molar Refractivity: 47.46 cm³; (15)Molar Volume: 137.5 cm³; (16)Polarizability: 18.81×10^-24cm³; (17)Surface Tension: 66.4 dyne/cm; (18)Density: 1.44 g/cm³; (19)Flash Point: 184.3 °C; (20)Enthalpy of Vaporization: 74.15 kJ/mol; (21)Boiling Point: 445.6 °C at 760 mmHg; (22)Vapour Pressure: 1.01E-08 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)C(O)c1ccc(OC)c(O)c1
(2)InChI: InChI=1/C9H10O5/c1-14-7-3-2-5(4-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)
(3)InChIKey: PXMUSCHKJYFZFD-UHFFFAOYAD