2-(2H-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid

• ChemBase ID: 110902
• Molecular Formular: C9H8O5
• Molecular Mass: 196.15682
• Monoisotopic Mass: 196.03717336
• SMILES: OC(C(=O)O)c1ccc2OCOc2c1
• Canonical SMILES: OC(=O)C(c1ccc2c(c1)OCO2)O
• InChI: InChI=1S/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)
• InChIKey: CLUJFRCEPFNVHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid
• IUPAC Traditional name: 2H-1,3-benzodioxol-5-yl(hydroxy)acetic acid
• Synonyms: 3,4-METHYLENEDIOXYMANDELIC ACID; α-Hydroxy-1,3-benzodioxole-5-acetic acid; 3,4-(Methylenedioxy)mandelic acid; α-羟基-1,3-苯并二氧杂环戊烯-5-乙酸; 3,4-(亚甲二氧基)苦杏仁酸

Database IDs

• CAS Number: 27738-46-1
• EC Number: 248-628-6
• MDL Number: MFCD00043585
• Beilstein Number: 209546
• PubChem SID: 24851462; 162096499
• PubChem CID: 119618

CALCULATED PROPERTIES

• Acid pKa: 2.9015543
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0323339
• LogD (pH = 7.4): -2.9661064
• Log P: 0.51906914
• Molar Refractivity: 44.4707 cm^3
• Polarizability: 17.738163 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-162 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0%
• Empirical Formula (Hill Notation): C9H8O5

DETAILS

MP Biomedicals - 05216895

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 19079

Packaging
1 g in glass bottle