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1,3-Benzodioxole-5-aceticacid, α-hydroxy-

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Name

1,3-Benzodioxole-5-aceticacid, α-hydroxy-

EINECS 248-628-6
CAS No. 27738-46-1 Density 1.553 g/cm3
PSA 75.99000 LogP 0.53330
Solubility N/A Melting Point 158-162 °C
Formula C9H8O5 Boiling Point 403.5 °C at 760 mmHg
Molecular Weight 196.16 Flash Point 169.2 °C
Transport Information N/A Appearance N/A
Safety 26 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 27738-46-1 (1,3-BENZODIOXOLE-5-GLYCOLIC ACID) Hazard Symbols IrritantXi
Synonyms

Mandelicacid, 3,4-(methylenedioxy)- (6CI,8CI);3,4-(Methylenedioxy)benzeneglycolicacid;3,4-(Methylenedioxy)mandelic acid;3',4'-Methylenedioxymandelic acid;1,3-benzodioxol-5-yl(hydroxy)acetic acid;3,4-Methylenedioxymandelic acid;

 

1,3-Benzodioxole-5-aceticacid, α-hydroxy- Specification

The 1,3-Benzodioxole-5-aceticacid, α-hydroxy-, with the CAS registry number 27738-46-1 and EINECS registry number 248-628-6, has the systematic name of 1,3-benzodioxol-5-yl(hydroxy)acetic acid. And the molecular formula of the chemical is C9H8O5.

The characteristics of 1,3-Benzodioxole-5-aceticacid, α-hydroxy- are as followings: (1)ACD/LogP: 0.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.76; (4)ACD/LogD (pH 7.4): -2.89; (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: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 53.99 Å2; (13)Index of Refraction: 1.632; (14)Molar Refractivity: 45.06 cm3; (15)Molar Volume: 126.3 cm3; (16)Polarizability: 17.86×10-24cm3; (17)Surface Tension: 78.8 dyne/cm; (18)Density: 1.553 g/cm3; (19)Flash Point: 169.2 °C; (20)Enthalpy of Vaporization: 69.05 kJ/mol; (21)Boiling Point: 403.5 °C at 760 mmHg; (22)Vapour Pressure: 3.1E-07 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, 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)c1ccc2OCOc2c1
(2)InChI: InChI=1/C9H8O5/c10-8(9(11)12)5-1-2-6-7(3-5)14-4-13-6/h1-3,8,10H,4H2,(H,11,12)
(3)InChIKey: CLUJFRCEPFNVHW-UHFFFAOYAK

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