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Hydroxy(3-hydroxy-4-methoxyphenyl)acetic acid

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Name

Hydroxy(3-hydroxy-4-methoxyphenyl)acetic acid

EINECS 223-017-7
CAS No. 3695-24-7 Density 1.44 g/cm3
PSA 86.99000 LogP 0.51880
Solubility N/A Melting Point 132-134 °C (dec.)(lit.)
Formula C9H10O5 Boiling Point 445.6 °C at 760 mmHg
Molecular Weight 198.175 Flash Point 184.3 °C
Transport Information N/A Appearance off-white to beige fine crystalline powder
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 3695-24-7 (DL-4-HYDROXY-3-METHOXYMANDELIC ACID) Hazard Symbols IrritantXi
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;

 

Hydroxy(3-hydroxy-4-methoxyphenyl)acetic acid 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

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