5-(3-chloro-4-methoxyphenyl)furan-2-carbaldehyde

• ChemBase ID: 152913
• Molecular Formular: C12H9ClO3
• Molecular Mass: 236.65106
• Monoisotopic Mass: 236.02402183
• SMILES: COc1ccc(cc1Cl)c1ccc(o1)C=O
• Canonical SMILES: COc1ccc(cc1Cl)c1ccc(o1)C=O
• InChI: InChI=1S/C12H9ClO3/c1-15-12-4-2-8(6-10(12)13)11-5-3-9(7-14)16-11/h2-7H,1H3
• InChIKey: ZPFXNBOOLWTXFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-chloro-4-methoxyphenyl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(3-chloro-4-methoxyphenyl)furan-2-carbaldehyde
• Synonyms: 5-(3-Chloro-4-methoxyphenyl)furfural; 5-(3-氯-4-甲氧基苯)糠醛

Database IDs

• CAS Number: 124014-00-2
• MDL Number: MFCD00582198
• PubChem SID: 24880712; 162247056
• PubChem CID: 691086

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7595947
• LogD (pH = 7.4): 2.7595947
• Log P: 2.7595947
• Molar Refractivity: 61.3146 cm^3
• Polarizability: 24.449833 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-130 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%
• Empirical Formula (Hill Notation): C12H9ClO3

DETAILS

Sigma Aldrich - 574120

Packaging
5 g in glass bottle