3-(3-chlorophenoxy)propanoic acid

• ChemBase ID: 257003
• Molecular Formular: C9H9ClO3
• Molecular Mass: 200.61896
• Monoisotopic Mass: 200.02402183
• SMILES: C(=O)(CCOc1cc(Cl)ccc1)O
• Canonical SMILES: OC(=O)CCOc1cccc(c1)Cl
• InChI: InChI=1S/C9H9ClO3/c10-7-2-1-3-8(6-7)13-5-4-9(11)12/h1-3,6H,4-5H2,(H,11,12)
• InChIKey: QSGKVNYPPAQLDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenoxy)propanoic acid
• IUPAC Traditional name: 3-(3-chlorophenoxy)propanoic acid
• Synonyms: 3-(3-chlorophenoxy)propanoic acid; 3-(3-Chloro-phenoxy)-propionic acid

Database IDs

• CAS Number: 7170-50-5
• MDL Number: MFCD00151673
• PubChem SID: 164312913
• PubChem CID: 81599

CALCULATED PROPERTIES

• Acid pKa: 3.7045429
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34019735
• LogD (pH = 7.4): -1.1690222
• Log P: 2.1346152
• Molar Refractivity: 48.11 cm^3
• Polarizability: 18.979834 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 2.463

Product Information

• Purity: 95%; 95+%; 96%; 98%