2,3-dimethyl-1-benzofuran

• ChemBase ID: 138002
• Molecular Formular: C10H10O
• Molecular Mass: 146.1858
• Monoisotopic Mass: 146.07316494
• SMILES: Cc1c(oc2c1cccc2)C
• Canonical SMILES: Cc1c(C)oc2c1cccc2
• InChI: InChI=1S/C10H10O/c1-7-8(2)11-10-6-4-3-5-9(7)10/h3-6H,1-2H3
• InChIKey: YGBXXWTZWLALGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-1-benzofuran
• IUPAC Traditional name: 2,3-dimethyl-1-benzofuran
• Synonyms: 2,3-Dimethylcoumarone; 2,3-Dimethylbenzofuran; 2,3-二甲基香豆酮; 2,3-二甲基苯并呋喃

Database IDs

• CAS Number: 3782-00-1
• EC Number: 223-245-7
• MDL Number: MFCD00078708
• Beilstein Number: 116665
• PubChem SID: 24845641; 24869270; 162232261
• PubChem CID: 2734646

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.845352
• LogD (pH = 7.4): 2.845352
• Log P: 2.845352
• Molar Refractivity: 45.09 cm^3
• Polarizability: 18.29528 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 101-102 °C/19 mmHg(lit.)
• Flash Point: 187 °F; 86 °C
• Density: 1.034 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.554; n20/D 1.554(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥95% (GC); 97%
• Grade: technical
• Empirical Formula (Hill Notation): C10H10O