4-chloro-3-{5-[(E)-2-nitroethenyl]furan-2-yl}benzoic acid

• ChemBase ID: 311469
• Molecular Formular: C13H8ClNO5
• Molecular Mass: 293.65932
• Monoisotopic Mass: 293.00910004
• SMILES: c1(c2cc(C(=O)O)ccc2Cl)oc(/C=C/[N+](=O)[O-])cc1
• Canonical SMILES: [O-][N+](=O)/C=C/c1ccc(o1)c1cc(ccc1Cl)C(=O)O
• InChI: InChI=1S/C13H8ClNO5/c14-11-3-1-8(13(16)17)7-10(11)12-4-2-9(20-12)5-6-15(18)19/h1-7H,(H,16,17)/b6-5+
• InChIKey: GMZKANLQMXHBDG-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-{5-[(E)-2-nitroethenyl]furan-2-yl}benzoic acid
• IUPAC Traditional name: 4-chloro-3-{5-[(E)-2-nitroethenyl]furan-2-yl}benzoic acid
• Synonyms: 4-chloro-3-{5-[(E)-2-nitrovinyl]-2-furyl}benzoic acid

Database IDs

• CAS Number: 359618-41-0
• MDL Number: MFCD05863696

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4842783
• LogD (pH = 7.4): -0.15210454
• Log P: 3.0257487
• Molar Refractivity: 70.5097 cm^3
• Polarizability: 27.84932 Å^3
• Polar Surface Area: 93.58 Å^2