2-(3,4-dichlorophenoxy)acetic acid

• ChemBase ID: 150557
• Molecular Formular: C8H6Cl2O3
• Molecular Mass: 221.03744
• Monoisotopic Mass: 219.96939941
• SMILES: c1cc(c(cc1OCC(=O)O)Cl)Cl
• Canonical SMILES: OC(=O)COc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C8H6Cl2O3/c9-6-2-1-5(3-7(6)10)13-4-8(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: SNYRXHULAWEECU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenoxy)acetic acid
• IUPAC Traditional name: 3,4-dichlorophenoxyacetic acid
• Synonyms: 3,4-Dichlorophenoxyacetic acid; 2-(3,4-dichlorophenoxy)acetic acid; 3,4-二氯苯氧乙酸

Database IDs

• CAS Number: 588-22-7
• EC Number: 209-612-4
• MDL Number: MFCD00004303
• PubChem SID: 24847408; 162244718
• PubChem CID: 11495

CALCULATED PROPERTIES

• Acid pKa: 2.8025024
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13706635
• LogD (pH = 7.4): -0.99220127
• Log P: 2.5016472
• Molar Refractivity: 48.2154 cm^3
• Polarizability: 19.14004 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C; 138-140 °C(lit.)
• Hydrophobicity(logP): 2.845

Safety Information

• RTECS: AG6830000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 96%
• Linear Formula: Cl2C6H3OCH2CO2H

DETAILS

Sigma Aldrich - 120189

Packaging
5, 10 g in glass bottle