2-(2,6-dichlorophenyl)acetic acid

• ChemBase ID: 9358
• Molecular Formular: C8H6Cl2O2
• Molecular Mass: 205.03804
• Monoisotopic Mass: 203.97448479
• SMILES: Clc1c(c(ccc1)Cl)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C8H6Cl2O2/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: SFAILOOQFZNOAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dichlorophenyl)acetic acid
• IUPAC Traditional name: (2,6-dichlorophenyl)acetic acid
• Synonyms: 2,6-Dichlorophenylacetic acid; 2,6-Dichlorophenylacetic acid; 2,6-Dichlorophenyl acetic acid 98%; 2,6-DICHLOROPHENYL ACETIC ACID; 2,6-二氯苯乙酸

Database IDs

• CAS Number: 6575-24-2
• EC Number: 229-504-0
• MDL Number: MFCD00004320
• Beilstein Number: 1952744
• PubChem SID: 160972665; 24855695
• PubChem CID: 81058

CALCULATED PROPERTIES

• Acid pKa: 3.3143814
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.64988476
• LogD (pH = 7.4): -0.60393155
• Log P: 2.8190835
• Molar Refractivity: 46.9752 cm^3
• Polarizability: 18.37317 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-160°C; 158-161 °C(lit.); 158-161°C; 158-161°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: Cl2C6H3CH2CO2H

DETAILS

MP Biomedicals - 05214185

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 259241

Packaging
25, 100 g in glass bottle