methyl 2-chloro-5-(5-formylfuran-2-yl)benzoate

• ChemBase ID: 311756
• Molecular Formular: C13H9ClO4
• Molecular Mass: 264.66116
• Monoisotopic Mass: 264.01893645
• SMILES: c1(cc(c2oc(cc2)C=O)ccc1Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(ccc1Cl)c1ccc(o1)C=O
• InChI: InChI=1S/C13H9ClO4/c1-17-13(16)10-6-8(2-4-11(10)14)12-5-3-9(7-15)18-12/h2-7H,1H3
• InChIKey: GRYYEBWIDSXITM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-5-(5-formylfuran-2-yl)benzoate
• IUPAC Traditional name: methyl 2-chloro-5-(5-formylfuran-2-yl)benzoate
• Synonyms: methyl 2-chloro-5-(5-formyl-2-furyl)benzoate

Database IDs

• CAS Number: 355368-67-1
• MDL Number: MFCD01158421

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.920743
• LogD (pH = 7.4): 2.920743
• Log P: 2.920743
• Molar Refractivity: 66.8767 cm^3
• Polarizability: 26.377417 Å^3
• Polar Surface Area: 56.51 Å^2