2-(3-chlorophenoxy)acetic acid

• ChemBase ID: 301875
• Molecular Formular: C8H7ClO3
• Molecular Mass: 186.59238
• Monoisotopic Mass: 186.00837176
• SMILES: c1cc(cc(c1)Cl)OCC(=O)O
• Canonical SMILES: OC(=O)COc1cccc(c1)Cl
• InChI: InChI=1S/C8H7ClO3/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
• InChIKey: XSBUXVWJQVTYLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenoxy)acetic acid
• IUPAC Traditional name: M-chlorophenoxyacetic acid
• Synonyms: 3-Chlorophenoxyacetic acid; 3-CHLOROPHENOXYACETIC ACID; 3-氯苯氧基乙酸

Database IDs

• CAS Number: 588-32-9
• EC Number: 209-616-6
• MDL Number: MFCD00015850
• Beilstein Number: 1911185

CALCULATED PROPERTIES

• Acid pKa: 3.1413076
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43462434
• LogD (pH = 7.4): -1.5576061
• Log P: 1.8976026
• Molar Refractivity: 43.4106 cm^3
• Polarizability: 17.157005 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-109°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 98%; 98+%