2H-1,3-benzodioxole

• ChemBase ID: 89414
• Molecular Formular: C7H6O2
• Molecular Mass: 122.12134
• Monoisotopic Mass: 122.03677943
• SMILES: O1c2c(cccc2)OC1
• Canonical SMILES: C1Oc2c(O1)cccc2
• InChI: InChI=1S/C7H6O2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2
• InChIKey: FTNJQNQLEGKTGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1,3-benzodioxole
• IUPAC Traditional name: benzodioxole
• Synonyms: 1,2-(Methylendioxy)benzene; 1,3-Benzodioxole 98%; 1,2-(Methylenedioxy)benzene; 1,3-Benzodioxole; 1,3-benzodioxole; 1,2-亚甲二氧基苯; 1,3-苯并间二氧杂环戊烯; 1,3-苯并二氧杂茂

Database IDs

• CAS Number: 274-09-9
• EC Number: 205-992-0
• MDL Number: MFCD00005818
• Beilstein Number: 115506
• PubChem SID: 24884943; 24849796; 162076294
• PubChem CID: 9229
• CHEBI ID: 38732
• Chemspider ID: 13881169
• MeSH Name: 1,3-Benzodioxole
• Wikipedia Title: 1,3-Benzodioxole

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5964793
• LogD (pH = 7.4): 1.5964793
• Log P: 1.5964793
• Molar Refractivity: 31.8249 cm^3
• Polarizability: 12.79237 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -18°C; -18°C
• Boiling Point: 172.85°C (446K); 172-173 °C(lit.); 172-173°C; 172-173°C
• Flash Point: 141.8 °F; 55°C; 55°C(131°F); 61 °C
• Density: 1.064 g cm^-3; 1.064 g/mL at 25 °C(lit.); 1.185
• Refractive Index: 1.5390; n20/D 1.539; n20/D 1.539(lit.)
• Vapor Pressure: 1.6 kPa; 12 mmHg ( 25 °C)
• Partition Coefficient: 2.08
• Std enthalpy of combustion: -3.428 MJ mol^-1

Safety Information

• Storage Warning: Flammable/Harmful
• RTECS: DA5600000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 20/22; 22-36/37/38; R20/22
• Safety Statements: 23-24/25; 26-36/37; S22, S24/25
• TSCA Listed: 是
• GHS Pictograms: GHS exclamation mark; GHS07
• GHS Signal Word: WARNING; Warning
• NFPA704:
  

  2

  1

  0
• GHS Hazard statements: 302, 332; H302-H315-H319-H335-H227; H302-H332
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: ≥99.0% (GC); 97%; 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C7H6O2

DETAILS

Sigma Aldrich - 159166

Packaging
50 g in glass bottle