2-(3-chloro-4-ethoxy-5-fluorophenyl)acetic acid

• ChemBase ID: 296998
• Molecular Formular: C10H10ClFO3
• Molecular Mass: 232.6360032
• Monoisotopic Mass: 232.03025008
• SMILES: CCOc1c(cc(cc1Cl)CC(=O)O)F
• Canonical SMILES: CCOc1c(F)cc(cc1Cl)CC(=O)O
• InChI: InChI=1S/C10H10ClFO3/c1-2-15-10-7(11)3-6(4-8(10)12)5-9(13)14/h3-4H,2,5H2,1H3,(H,13,14)
• InChIKey: ZKDDGBLYOWWDAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-4-ethoxy-5-fluorophenyl)acetic acid
• IUPAC Traditional name: (3-chloro-4-ethoxy-5-fluorophenyl)acetic acid
• Synonyms: 3-Chloro-4-ethoxy-5-fluorophenylacetic acid, JRD; 3-氯-4-乙氧基-5-氟苯乙酸, JRD

Database IDs

• MDL Number: MFCD09832344
• PubChem SID: 180682529
• PubChem CID: 46737661

CALCULATED PROPERTIES

• Acid pKa: 3.4532795
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5203343
• LogD (pH = 7.4): -0.8319422
• Log P: 2.5568774
• Molar Refractivity: 53.5986 cm^3
• Polarizability: 20.606092 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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%