1-benzofuran-2-carbaldehyde

• ChemBase ID: 31127
• Molecular Formular: C9H6O2
• Molecular Mass: 146.14274
• Monoisotopic Mass: 146.03677943
• SMILES: o1c(cc2c1cccc2)C=O
• Canonical SMILES: O=Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H
• InChIKey: ADDZHRRCUWNSCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzofuran-2-carbaldehyde
• IUPAC Traditional name: 1-benzofuran-2-carbaldehyde
• Synonyms: 2-Benzofurancarboxaldehyde; Benzo[b]furan-2-carboxaldehyde; 1-benzofuran-2-carbaldehyde; Benzofuran-2-carbaldehyde; Coumarone-2-carboxaldehyde; 2-Formylbenzofuran; Benzo[b]furan-2-carboxaldehyde; 2-苯并呋喃醛; 苯并[b]呋喃-2-甲醛

Database IDs

• CAS Number: 4265-16-1
• EC Number: 224-248-6
• MDL Number: MFCD00015463
• Beilstein Number: 2910
• PubChem SID: 24872834; 160994434
• PubChem CID: 61341
• Flavis Number: 13.031

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7648727
• LogD (pH = 7.4): 1.7648727
• Log P: 1.7648727
• Molar Refractivity: 41.3606 cm^3
• Polarizability: 16.617523 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 135 °C/18 mmHg(lit.); 92-97°C/1mm
• Density: 1.206 g/mL at 25 °C(lit.)
• Refractive Index: 1.6320; n20/D 1.633(lit.)
• Hydrophobicity(logP): 2.055

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 是

Product Information

• Purity: 95%; 97%; 99%
• Empirical Formula (Hill Notation): C9H6O2

DETAILS

Sigma Aldrich - 493449

Packaging
1, 5 g in glass bottle