3-methyl-1-benzofuran

• ChemBase ID: 84883
• Molecular Formular: C9H8O
• Molecular Mass: 132.15922
• Monoisotopic Mass: 132.05751488
• SMILES: o1cc(c2c1cccc2)C
• Canonical SMILES: Cc1coc2c1cccc2
• InChI: InChI=1S/C9H8O/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6H,1H3
• InChIKey: ZRXHLJNBNWVNIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-benzofuran
• IUPAC Traditional name: 3-methyl-benzofuran
• Synonyms: 3-Methylbenzofuran; 3-Methyl-1-benzofuran; 3-Methylbenzo[b]furan; 3-methyl-1-benzofuran; 3-甲基苯并呋喃

Database IDs

• CAS Number: 21535-97-7
• EC Number: 244-427-2
• MDL Number: MFCD00205641
• PubChem SID: 162071999
• PubChem CID: 88939

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6457906
• LogD (pH = 7.4): 2.6457906
• Log P: 2.6457906
• Molar Refractivity: 39.9403 cm^3
• Polarizability: 16.532063 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 195-197 °C/760 mmHg
• Density: 1.046 g/mL at 25 °C
• Refractive Index: n20/D 1.554
• Hydrophobicity(logP): 3.201

Safety Information

• Storage Warning: Irritant
• 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, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C9H8O

DETAILS

Sigma Aldrich - 699063

Packaging
1 g in glass bottle