3-(4-chlorophenoxy)propanoic acid

• ChemBase ID: 18737
• Molecular Formular: C9H9ClO3
• Molecular Mass: 200.61896
• Monoisotopic Mass: 200.02402183
• SMILES: C(=O)(CCOc1ccc(Cl)cc1)O
• Canonical SMILES: OC(=O)CCOc1ccc(cc1)Cl
• InChI: InChI=1S/C9H9ClO3/c10-7-1-3-8(4-2-7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12)
• InChIKey: OWHJDUCBLVMRBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenoxy)propanoic acid
• IUPAC Traditional name: 3-(4-chlorophenoxy)propanoic acid
• Synonyms: 3-(4-Chlorophenoxy)propionic acid; 3-(p-CHLOROPHENOXY)PROPIONIC ACID; 3-(4-chlorophenoxy)propanoic acid; 3-(4-Chloro-phenoxy)-propionic acid; 3-(对氯苯氧基)丙酸

Database IDs

• CAS Number: 3284-79-5
• EC Number: 221-932-6
• MDL Number: MFCD00043504
• PubChem SID: 160982044; 24884149
• PubChem CID: 76780

CALCULATED PROPERTIES

• Acid pKa: 3.702885
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33859566
• LogD (pH = 7.4): -1.1696936
• Log P: 2.1346152
• Molar Refractivity: 48.11 cm^3
• Polarizability: 18.971254 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C; 136-140 °C(lit.)
• Hydrophobicity(logP): 2.463

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%
• Linear Formula: ClC6H4OCH2CH2CO2H

DETAILS

Sigma Aldrich - 656305

Packaging
5, 25 g in glass bottle