1-benzofuran

• ChemBase ID: 3796
• Molecular Formular: C8H6O
• Molecular Mass: 118.13264
• Monoisotopic Mass: 118.04186481
• SMILES: o1ccc2c1cccc2
• Canonical SMILES: c1ccc2c(c1)occ2
• InChI: InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
• InChIKey: IANQTJSKSUMEQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzofuran
• IUPAC Traditional name: benzofuran
• Synonyms: Coumarone; Benzo[b]furan 98%; 2,3-Benzofuran; 1-Benzofuran; Benzofuran; 2,3-Benzofuran; benzo[b]furan; Benzo[b]furan; 香豆酮; 2,3-苯并呋喃; 1-苯并呋喃; 苯并[b]呋喃

Database IDs

• CAS Number: 271-89-6
• EC Number: 205-982-6
• MDL Number: MFCD00005847
• Beilstein Number: 107704
• Merck Index: 141088
• PubChem SID: 24892036; 160967233; 46505707
• PubChem CID: 9223
• CHEBI ID: 35260
• CHEMBL: 363614
• Chemspider ID: 8868
• DrugBank ID: DB04179
• KEGG ID: C14512
• Unique Ingredient Identifier: LK6946W774
• Wikipedia Title: Benzofuran

CALCULATED PROPERTIES

JChem

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.1323693
• LogD (pH = 7.4): 2.1323693
• Log P: 2.1323693
• Molar Refractivity: 34.8991 cm^3
• Polarizability: 14.769103 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.75
• LOG S: -2.16
• Solubility (Water): 8.15e-01 g/l

PROPERTIES

Physical Property

• Melting Point: -18°C
• Boiling Point: 170-173 °C(lit.); 173°C; 173-175 °C(lit.); 173-175°C; 173-175°C; 61-63°C
• Flash Point: 132.8 °F; 56 °C; 56°C(133°F)
• Density: 1.072 g/ml; 1.072 g/mL at 25 °C(lit.); 1.095; 1.095 g/mL at 20 °C(lit.)
• Refractive Index: 1.5660; n20/D 1.566(lit.); n20/D 1.567

Safety Information

• Storage Warning: Flammable/Harmful; IRRITANT
• RTECS: DF6423800
• European Hazard Symbols: Flammable (F); Toxic (T); X; Harmful (Xn)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 40; 40-52; R:10-45
• Safety Statements: 23-36/37; 36/37; S:16-28-36/37/39-45-53
• TSCA Listed: false; 是
• GHS Pictograms: GHS02; GHS08
• GHS Signal Word: Warning
• LD50: 500 mg/kg (mice).
• GHS Hazard statements: H226-H351
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P405-P501A; P281
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (GC); 95+%; 98%; 99%; 99+%
• Grade: puriss.
• Empirical Formula (Hill Notation): C8H6O

DETAILS

MP Biomedicals - 05207709

MP Biomedicals Rare Chemical collection

DrugBank - DB04179

Drug information: experimental

Sigma Aldrich - B8002

Packaging
5, 25 g in glass bottle