2,3-dihydro-1,4-benzodioxine-6-carbaldehyde

• ChemBase ID: 92965
• Molecular Formular: C9H8O3
• Molecular Mass: 164.15802
• Monoisotopic Mass: 164.04734412
• SMILES: O1c2c(ccc(c2)C=O)OCC1
• Canonical SMILES: O=Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C9H8O3/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5-6H,3-4H2
• InChIKey: CWKXDPPQCVWXAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
• Synonyms: 3,4-(Ethylenedioxy)benzaldehyde; 1,4-Benzodioxane-6-carboxaldehyde; 2,3-dihydrobenzo[b][1,4]dioxine-6-carbaldehyde; 1,4-Benzodioxan-6-carboxaldehyde; 2,3-dihydro-1,4-benzodioxine-6-carbaldehyde; 1,4-Benzodioxan-6-carboxaldehyde; 1,4-苯并二噁烷-6-甲醛

Database IDs

• CAS Number: 29668-44-8
• EC Number: 249-763-3
• MDL Number: MFCD00010092
• PubChem SID: 24856027; 162079663
• PubChem CID: 248127

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1988807
• LogD (pH = 7.4): 1.1988807
• Log P: 1.1988807
• Molar Refractivity: 43.5994 cm^3
• Polarizability: 16.548122 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-46°C; 48-52°C; 50-52 °C(lit.)
• Boiling Point: 104-106°C/15mm; 105 °C/15 mmHg(lit.)
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F

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: 97%; 98%; 99%
• Empirical Formula (Hill Notation): C9H8O3

DETAILS

Sigma Aldrich - 264598

Packaging
1, 5 g in glass bottle