5-(4-chlorophenyl)furan-2-carboxylic acid

• ChemBase ID: 91601
• Molecular Formular: C11H7ClO3
• Molecular Mass: 222.62448
• Monoisotopic Mass: 222.00837176
• SMILES: o1c(ccc1C(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1ccc(o1)C(=O)O
• InChI: InChI=1S/C11H7ClO3/c12-8-3-1-7(2-4-8)9-5-6-10(15-9)11(13)14/h1-6H,(H,13,14)
• InChIKey: XIPQHWUSDHTXOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(4-chlorophenyl)furan-2-carboxylic acid
• Synonyms: 5-(4-Chlorophenyl)-2-furoic acid; 5-(4-chlorophenyl)furan-2-carboxylic acid; 5-(4-Chlorophenyl)-2-furancarboxylic acid; 5-(4-Chlorophenyl)-2-furoic acid; 5-(4-氯苯基)-2-呋喃甲酸; 5-(4-氯苯基)-2-糠酸

Database IDs

• CAS Number: 41019-45-8
• MDL Number: MFCD00216587
• PubChem SID: 162078300; 24866497
• PubChem CID: 726693

CALCULATED PROPERTIES

• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.1395772
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5285063
• LogD (pH = 7.4): -0.5931336
• Log P: 2.8623466
• Molar Refractivity: 55.5236 cm^3
• Polarizability: 22.35516 Å^3

PROPERTIES

Physical Property

• Melting Point: 198-201 °C (dec.)(lit.)

Safety Information

• Storage Warning: Irritant
• 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): C11H7ClO3

DETAILS

Sigma Aldrich - 428531

Packaging
1, 5 g in glass bottle