5-methyl-2H-1,3-benzodioxole

• ChemBase ID: 85675
• Molecular Formular: C8H8O2
• Molecular Mass: 136.14792
• Monoisotopic Mass: 136.0524295
• SMILES: O1c2c(ccc(c2)C)OC1
• Canonical SMILES: Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C8H8O2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-4H,5H2,1H3
• InChIKey: GHPODDMCSOYWNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2H-1,3-benzodioxole
• IUPAC Traditional name: 1,3-benzodioxole, 5-methyl-
• Synonyms: 5-Methyl-1,3-benzodioxole; 3,4-(Methylenedioxy)toluene; 5-methyl-2H-1,3-benzodioxole; 5-methyl-1,3-benzodioxole; 5-甲基-1,3-苯并二噁茂; 3,4-(亚甲二氧基)甲苯

Database IDs

• CAS Number: 7145-99-5
• EC Number: 230-453-1
• MDL Number: MFCD00005833
• PubChem SID: 24857165; 162072791
• PubChem CID: 81564

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1099007
• LogD (pH = 7.4): 2.1099007
• Log P: 2.1099007
• Molar Refractivity: 36.8661 cm^3
• Polarizability: 14.5546255 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 199-200 °C(lit.)
• Flash Point: 168.8 °F; 76 °C
• Density: 1.135 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.532(lit.)
• Hydrophobicity(logP): 2.206

Safety Information

• RTECS: DF4921090
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C8H8O2

DETAILS

Sigma Aldrich - 284548

Packaging
25 mL in glass bottle