5-(3-chlorophenyl)furan-2-carbaldehyde

• ChemBase ID: 25851
• Molecular Formular: C11H7ClO2
• Molecular Mass: 206.62508
• Monoisotopic Mass: 206.01345714
• SMILES: c1(oc(cc1)C=O)c1cc(Cl)ccc1
• Canonical SMILES: O=Cc1ccc(o1)c1cccc(c1)Cl
• InChI: InChI=1S/C11H7ClO2/c12-9-3-1-2-8(6-9)11-5-4-10(7-13)14-11/h1-7H
• InChIKey: FIGLPGGFAIZKFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-chlorophenyl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(3-chlorophenyl)furan-2-carbaldehyde
• Synonyms: 5-(3-chlorophenyl)furan-2-carbaldehyde; 5-(3-Chlorophenyl)-2-furancarboxaldehyde; 5-(3-Chlorophenyl)furfural; 5-(3-Chlorophenyl)-2-furaldehyde; 5-(3-氯苯基)-2-呋喃甲醛; 5-(3-氯苯基)糠醛

Database IDs

• CAS Number: 22078-59-7
• MDL Number: MFCD00214773
• PubChem SID: 24866817; 160989158
• PubChem CID: 609822

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.917266
• LogD (pH = 7.4): 2.917266
• Log P: 2.917266
• Molar Refractivity: 54.8514 cm^3
• Polarizability: 21.906721 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-111 °C(lit.); 115 - 117 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 95%
• Empirical Formula (Hill Notation): C11H7ClO2

DETAILS

Sigma Aldrich - 428485

Packaging
1 g in glass bottle