2-(2,4-dichloro-5-fluorophenyl)acetic acid

• ChemBase ID: 9000
• Molecular Formular: C8H5Cl2FO2
• Molecular Mass: 223.0285032
• Monoisotopic Mass: 221.96506298
• SMILES: c1(c(cc(c(c1)CC(=O)O)Cl)Cl)F
• Canonical SMILES: OC(=O)Cc1cc(F)c(cc1Cl)Cl
• InChI: InChI=1S/C8H5Cl2FO2/c9-5-3-6(10)7(11)1-4(5)2-8(12)13/h1,3H,2H2,(H,12,13)
• InChIKey: LFLORXCBEGTRHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichloro-5-fluorophenyl)acetic acid
• IUPAC Traditional name: (2,4-dichloro-5-fluorophenyl)acetic acid
• Synonyms: 2,4-Dichloro-5-fluorophenylacetic acid; 2,4-Dichloro-5-fluorophenylacetic acid; 2,4-二氯-5-氟苯乙酸

Database IDs

• CAS Number: 10129-77-8
• MDL Number: MFCD01631383
• PubChem SID: 160972307
• PubChem CID: 2774020

CALCULATED PROPERTIES

• Acid pKa: 2.9375763
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4426681
• LogD (pH = 7.4): -0.51976347
• Log P: 2.9617853
• Molar Refractivity: 47.1916 cm^3
• Polarizability: 18.216799 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-122°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%