2,3-dihydro-1-benzofuran

• ChemBase ID: 68796
• Molecular Formular: C8H8O
• Molecular Mass: 120.14852
• Monoisotopic Mass: 120.05751488
• SMILES: O1c2c(CC1)cccc2
• Canonical SMILES: c1ccc2c(c1)OCC2
• InChI: InChI=1S/C8H8O/c1-2-4-8-7(3-1)5-6-9-8/h1-4H,5-6H2
• InChIKey: HBEDSQVIWPRPAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1-benzofuran
• IUPAC Traditional name: 2,3-dihydrobenzofuran
• Synonyms: 2,3-Dihydro-2,3-benzofuran; 2,3-Dihydrobenzo[b]furan; 2,3-Dihydrobenzo[b]furan; Coumaran; 2,3-Dihydrobenzofuran; 2,3-dihydro-1-benzofuran; 2,3-Dihydrobenzofuran; 2,3-二氢苯并[b]呋喃; 氯杀鼠灵; 2,3-二氢苯并呋喃

Database IDs

• CAS Number: 496-16-2
• EC Number: 207-817-3
• MDL Number: MFCD00005855
• Beilstein Number: 111928
• Merck Index: 142559
• PubChem SID: 162034526; 24851085; 24863168
• PubChem CID: 10329

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.855463
• LogD (pH = 7.4): 1.855463
• Log P: 1.855463
• Molar Refractivity: 35.8308 cm^3
• Polarizability: 13.885231 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -21°C
• Boiling Point: 188-189 °C(lit.); 188-189°C
• Flash Point: 152.6 °F; 66°C(150°F); 67 °C
• Density: 1.065; 1.065 g/mL at 25 °C(lit.)
• Refractive Index: 1.5490; n20/D 1.549; n20/D 1.549(lit.)
• Hydrophobicity(logP): 2.196

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Gene Information: human ... CYP1A2(1544)

Product Information

• Purity: ≥97.0% (GC); 95%; 95+%; 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C8H8O

DETAILS

Sigma Aldrich - 183962

Packaging
5, 25 g in glass bottle