5-chlorofuran-2-carbaldehyde

• ChemBase ID: 145858
• Molecular Formular: C5H3ClO2
• Molecular Mass: 130.52912
• Monoisotopic Mass: 129.98215702
• SMILES: c1cc(oc1C=O)Cl
• Canonical SMILES: Clc1ccc(o1)C=O
• InChI: InChI=1S/C5H3ClO2/c6-5-2-1-4(3-7)8-5/h1-3H
• InChIKey: DGAUAVDWXYXXGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chlorofuran-2-carbaldehyde
• IUPAC Traditional name: 5-chlorofuran-2-carbaldehyde
• Synonyms: 5-Chloro-2-furaldehyde; 5-Chlorofuran-2-carboxaldehyde; 5-chloro-2-furaldehyde; 5-氯-2-糠醛

Database IDs

• CAS Number: 21508-19-0
• EC Number: 000-000-0
• MDL Number: MFCD02752599
• Beilstein Number: 108401
• PubChem SID: 162240059; 24877817
• PubChem CID: 2769630

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0650501
• LogD (pH = 7.4): 1.0650501
• Log P: 1.0650501
• Molar Refractivity: 29.8388 cm^3
• Polarizability: 11.1660185 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-36°C; 34-37 °C(lit.); 90 - 95°C
• Boiling Point: 70°C/10mm
• Hydrophobicity(logP): 1.507

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H332-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 98%; 98%, stab. with 2% ethanol
• Empirical Formula (Hill Notation): C5H3ClO2

DETAILS

Sigma Aldrich - 531456

Packaging
1 g in glass bottle