3-chloro-4-propoxybenzoic acid

• ChemBase ID: 312230
• Molecular Formular: C10H11ClO3
• Molecular Mass: 214.64554
• Monoisotopic Mass: 214.03967189
• SMILES: C(=O)(c1cc(c(cc1)OCCC)Cl)O
• Canonical SMILES: CCCOc1ccc(cc1Cl)C(=O)O
• InChI: InChI=1S/C10H11ClO3/c1-2-5-14-9-4-3-7(10(12)13)6-8(9)11/h3-4,6H,2,5H2,1H3,(H,12,13)
• InChIKey: WOBLCPMGDGMEBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-propoxybenzoic acid
• IUPAC Traditional name: 3-chloro-4-propoxybenzoic acid
• Synonyms: 3-chloro-4-propoxybenzoic acid

Database IDs

• CAS Number: 76327-32-7
• MDL Number: MFCD08691861

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6365929
• LogD (pH = 7.4): -0.07782519
• Log P: 2.9565325
• Molar Refractivity: 53.8548 cm^3
• Polarizability: 20.797373 Å^3
• Polar Surface Area: 46.53 Å^2