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| CAS No.: | 27738-46-1 |
|---|---|
| Name: | 1,3-BENZODIOXOLE-5-GLYCOLIC ACID |
| Molecular Structure: | |
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| Formula: | C9H8O5 |
| Molecular Weight: | 196.16 |
| 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; |
| EINECS: | 248-628-6 |
| Density: | 1.553 g/cm3 |
| Melting Point: | 158-162 °C |
| Boiling Point: | 403.5 °C at 760 mmHg |
| Flash Point: | 169.2 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26 |
| PSA: | 75.99000 |
| LogP: | 0.53330 |
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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