2-(4-chlorophenoxy)propanoic acid

• ChemBase ID: 21726
• Molecular Formular: C9H9ClO3
• Molecular Mass: 200.61896
• Monoisotopic Mass: 200.02402183
• SMILES: C(=O)(C(Oc1ccc(Cl)cc1)C)O
• Canonical SMILES: CC(C(=O)O)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C9H9ClO3/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H,11,12)
• InChIKey: DKHJWWRYTONYHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenoxy)propanoic acid
• IUPAC Traditional name: CPP; C9H9ClO3
• Synonyms: 2-(p-CHLOROPHENOXY)-PROPIONIC ACID; 2-(4-Chlorophenoxy)propionic acid; 2-(4-Chlorophenoxy)propanoic acid; 2-(4-氯苯氧基)丙酸

Database IDs

• CAS Number: 3307-39-9; 3307-39-9
• EC Number: 221-991-8
• MDL Number: MFCD00002647
• PubChem SID: 160985033
• PubChem CID: 18703

CALCULATED PROPERTIES

• Acid pKa: 3.267151
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25238496
• LogD (pH = 7.4): -0.96648675
• Log P: 2.4663668
• Molar Refractivity: 47.9045 cm^3
• Polarizability: 18.970926 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 2.732

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 25
• Safety Statements: 45
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1

Product Information

• Purity: ≥98%; 95%
• Empirical Formula (Hill Notation): C9H9ClO3

DETAILS

MP Biomedicals - 05203247

MP Biomedicals Rare Chemical collection