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

Name
1,3-BENZODIOXOLE-5-GLYCOLIC ACID
EINECS 248-628-6
CAS No. 27738-46-1
Density 1.553 g/cm³
Solubility
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
Appearance
Safety 26
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols Xi
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;
PSA 75.99000
LogP 0.53330

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

Product Name

1,3-BENZODIOXOLE-5-GLYCOLIC ACID

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

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