2,3-dihydro-1-benzofuran-5-carbaldehyde

• ChemBase ID: 10499
• Molecular Formular: C9H8O2
• Molecular Mass: 148.15862
• Monoisotopic Mass: 148.0524295
• SMILES: c12c(OCC2)ccc(c1)C=O
• Canonical SMILES: O=Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C9H8O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-2,5-6H,3-4H2
• InChIKey: WEBVDBDZSOJGPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1-benzofuran-5-carbaldehyde
• IUPAC Traditional name: 2,3-dihydro-1-benzofuran-5-carbaldehyde
• Synonyms: 2,3-dihydrobenzo[b]furan-5-carbaldehyde; 2,3-Dihydro-5-formylbenzo[b]furan; 2,3-Dihydro-1-benzofuran-5-carbaldehyde; 2,3-Dihydrobenzo[b]furan-5-carboxaldehyde; 2,3-Dihydrobenzo[b]furan-5-carboxaldehyde; 2,3-Dihydro-1-benzofuran-5-carbaldehyde; 2,3-Dihydrobenzofuran-5-carboxaldehyde; 2,3-Dihydrobenzofuran-5-carbaldehyde; 5-Formyl-2,3-dihydrobenzo[b]furan; 5-Formyl-2,3-dihydrobenzofuran; 5-Formylcoumaran; 2,3-Dihydrobenzofuran-5-carboxaldehyde; 2,3-二氢苯并呋喃-5-甲醛

Database IDs

• CAS Number: 55745-70-5
• EC Number: 259-788-1
• MDL Number: MFCD00068058
• PubChem SID: 160973806; 24882468
• PubChem CID: 735901

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5679654
• LogD (pH = 7.4): 1.5679654
• Log P: 1.5679654
• Molar Refractivity: 42.4148 cm^3
• Polarizability: 15.772028 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Boiling Point: 84°C/0.1mm; 88-89 °C/0.1 mmHg(lit.); 88-89°C/0.1mm; 88-89°C/0.1mm; 93-96°C/0.2-0.3 Torr
• Flash Point: >110 °C; >110°C; >110°C(230°F); >230 °F
• Density: 1.177; 1.177 g/mL at 25 °C(lit.)
• Refractive Index: 1.6000; n20/D 1.6000(lit.)
• Hydrophobicity(logP): 1.914

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-42/43; 43
• Safety Statements: 23-24-26-37-45-60; 37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319-H334-H317-H335; H334
• GHS Precautionary statements: P261-P342 + P311; P285-P305+P351+P338-P302+P352-P321-P405-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: >95%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C9H8O2

DETAILS

Sigma Aldrich - 631957

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - D448490

Hair dye composition.

REFERENCES

• Lanter, J., et al.: J. Med. Chem., 47, 656 (2004)
• Shen, Y., et al.: Chem. Pharm. Bull, 53, 32 (2004)