5-(3,4-dichlorophenyl)furan-2-carboxylic acid

• ChemBase ID: 124770
• Molecular Formular: C11H6Cl2O3
• Molecular Mass: 257.06954
• Monoisotopic Mass: 255.96939941
• SMILES: o1c(ccc1c1cc(c(cc1)Cl)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(o1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C11H6Cl2O3/c12-7-2-1-6(5-8(7)13)9-3-4-10(16-9)11(14)15/h1-5H,(H,14,15)
• InChIKey: GNXLBNMHCYYSPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dichlorophenyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(3,4-dichlorophenyl)furan-2-carboxylic acid
• Synonyms: 5-(3,4-dichlorophenyl)furan-2-carboxylic acid; 5-(3,4-Dichlorophenyl)-2-furoic acid; 5-(3,4-二氯苯基)-2-糠酸

Database IDs

• CAS Number: 54023-01-7
• MDL Number: MFCD02257992
• PubChem SID: 24881412; 162219123
• PubChem CID: 736257

CALCULATED PROPERTIES

• Acid pKa: 3.1388175
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1318431
• LogD (pH = 7.4): 0.010792178
• Log P: 3.4663913
• Molar Refractivity: 60.3284 cm^3
• Polarizability: 24.30139 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236-240 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H6Cl2O3

DETAILS

Sigma Aldrich - 592773

Packaging
1, 5 g in glass bottle