2-methyl-1-benzofuran

• ChemBase ID: 149662
• Molecular Formular: C9H8O
• Molecular Mass: 132.15922
• Monoisotopic Mass: 132.05751488
• SMILES: Cc1cc2ccccc2o1
• Canonical SMILES: Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C9H8O/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6H,1H3
• InChIKey: GBGPVUAOTCNZPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-benzofuran
• IUPAC Traditional name: 2-methylbenzofuran
• Synonyms: 2-Methylbenzofuran; 2-Methylbenzofuran; 2-甲基苯并呋喃

Database IDs

• CAS Number: 4265-25-2
• EC Number: 224-249-1
• MDL Number: MFCD00005850
• Beilstein Number: 2165
• PubChem SID: 162243825; 24884359; 24853430
• PubChem CID: 20263

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.3319306
• LogD (pH = 7.4): 2.3319306
• Log P: 2.3319306
• Molar Refractivity: 40.0488 cm^3
• Polarizability: 16.531948 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 197-198 °C(lit.)
• Flash Point: 152.6 °F; 67 °C
• Density: 1.057 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.560; n20/D 1.560(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥95% (GC); 96%; 98%
• Grade: technical
• Empirical Formula (Hill Notation): C9H8O

DETAILS

Sigma Aldrich - 224340

Application
Used as VPC and UV standard in the analysis of commercial phenol streams.
Packaging
1, 5 g in glass bottle