1-(2H-1,3-benzodioxol-5-yl)ethan-1-one

• ChemBase ID: 89410
• Molecular Formular: C9H8O3
• Molecular Mass: 164.15802
• Monoisotopic Mass: 164.04734412
• SMILES: O1c2c(ccc(c2)C(=O)C)OC1
• Canonical SMILES: CC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C9H8O3/c1-6(10)7-2-3-8-9(4-7)12-5-11-8/h2-4H,5H2,1H3
• InChIKey: BMHMKWXYXFBWMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)ethanone
• Synonyms: 3,4-Methylendioxyacetophenone 98%; 3′,4′-(Methylenedioxy)acetophenone; 3',4'-Methylenedioxyacetophenone; Acetopiperone; 1-(1,3-Benzodioxol-5-yl)ethanone; 3',4'-(Methylenedioxy)acetophenone; 1-(Benzo[d][1,3]dioxol-5-yl)ethanone; 1-(2H-1,3-benzodioxol-5-yl)ethan-1-one; 3′,4′-亚甲二氧苯乙酮; 3,4-(亚甲二氧基)苯乙酮

Database IDs

• CAS Number: 3162-29-6
• EC Number: 221-613-1
• MDL Number: MFCD00005831
• Beilstein Number: 139669
• PubChem SID: 24856606; 162076290
• PubChem CID: 76622

CALCULATED PROPERTIES

• Acid pKa: 16.102345
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1541268
• LogD (pH = 7.4): 1.1541268
• Log P: 1.1541268
• Molar Refractivity: 42.2277 cm^3
• Polarizability: 16.544798 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-89°C; 86-88°C; 87 - 89°C; 87-89 °C(lit.)
• Boiling Point: 152-155°C/15mm
• Hydrophobicity(logP): 1.386

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C9H8O3

DETAILS

Sigma Aldrich - 274801

Packaging
5, 25 g in glass bottle