2-(3-chlorophenoxy)propanoic acid

• ChemBase ID: 145066
• Molecular Formular: C9H9ClO3
• Molecular Mass: 200.61896
• Monoisotopic Mass: 200.02402183
• SMILES: CC(C(=O)O)Oc1cccc(c1)Cl
• Canonical SMILES: OC(=O)C(Oc1cccc(c1)Cl)C
• InChI: InChI=1S/C9H9ClO3/c1-6(9(11)12)13-8-4-2-3-7(10)5-8/h2-6H,1H3,(H,11,12)
• InChIKey: YNTJKQDWYXUTLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenoxy)propanoic acid
• IUPAC Traditional name: cloprop
• Synonyms: 2-(3-Chlorophenoxy)propionic acid; Cloprop; 2-(3-Chlorophenoxy)propionic acid; 2-(3-氯苯氧基)丙酸

Database IDs

• CAS Number: 101-10-0
• EC Number: 202-915-2
• MDL Number: MFCD00009723
• Beilstein Number: 1876444
• PubChem SID: 24853946; 162239276
• PubChem CID: 7542

CALCULATED PROPERTIES

• Acid pKa: 3.2688103
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25395486
• LogD (pH = 7.4): -0.96615535
• Log P: 2.4663668
• Molar Refractivity: 47.9045 cm^3
• Polarizability: 18.97928 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-115 °C(lit.); 113-116°C

Safety Information

• RTECS: UE9285000
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H302-H315-H319-H335-H313
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Linear Formula: CH3CH(OC6H4Cl)CO2H

DETAILS

Sigma Aldrich - 233013

Packaging
50 g in poly bottle