2-chloro-5-(5-formylfuran-2-yl)benzoic acid

• ChemBase ID: 62486
• Molecular Formular: C12H7ClO4
• Molecular Mass: 250.63458
• Monoisotopic Mass: 250.00328638
• SMILES: c1(cc(c2oc(cc2)C=O)ccc1Cl)C(=O)O
• Canonical SMILES: O=Cc1ccc(o1)c1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C12H7ClO4/c13-10-3-1-7(5-9(10)12(15)16)11-4-2-8(6-14)17-11/h1-6H,(H,15,16)
• InChIKey: NVRSAJZMYULEFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(5-formylfuran-2-yl)benzoic acid
• IUPAC Traditional name: 2-chloro-5-(5-formylfuran-2-yl)benzoic acid
• Synonyms: 2-Chloro-5-(5-formyl-furan-2-yl)-benzoic acid; 2-chloro-5-(5-formyl-2-furyl)benzoic acid

Database IDs

• CAS Number: 355142-36-8
• MDL Number: MFCD01136375
• PubChem SID: 162028225
• PubChem CID: 873154

CALCULATED PROPERTIES

• Acid pKa: 2.9386415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.05669015
• LogD (pH = 7.4): -0.9065886
• Log P: 2.574849
• Molar Refractivity: 62.1076 cm^3
• Polarizability: 24.299538 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false