3,5-dichloro-4-(prop-2-en-1-yloxy)benzoic acid

• ChemBase ID: 312214
• Molecular Formular: C10H8Cl2O3
• Molecular Mass: 247.07472
• Monoisotopic Mass: 245.98504948
• SMILES: c1(c(cc(C(=O)O)cc1Cl)Cl)OCC=C
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1Cl)C(=O)O
• InChI: InChI=1S/C10H8Cl2O3/c1-2-3-15-9-7(11)4-6(10(13)14)5-8(9)12/h2,4-5H,1,3H2,(H,13,14)
• InChIKey: RXLVKVUKUULKAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-4-(prop-2-en-1-yloxy)benzoic acid
• IUPAC Traditional name: 3,5-dichloro-4-(prop-2-en-1-yloxy)benzoic acid
• Synonyms: 4-(allyloxy)-3,5-dichlorobenzoic acid

Database IDs

• CAS Number: 41727-45-1
• MDL Number: MFCD01660141

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9318976
• LogD (pH = 7.4): 0.27094913
• Log P: 3.4124966
• Molar Refractivity: 58.5497 cm^3
• Polarizability: 22.512796 Å^3
• Polar Surface Area: 46.53 Å^2