2-[4-(4-fluorophenoxy)phenyl]acetic acid

• ChemBase ID: 141450
• Molecular Formular: C14H11FO3
• Molecular Mass: 246.2337432
• Monoisotopic Mass: 246.06922243
• SMILES: c1cc(ccc1CC(=O)O)Oc1ccc(cc1)F
• Canonical SMILES: OC(=O)Cc1ccc(cc1)Oc1ccc(cc1)F
• InChI: InChI=1S/C14H11FO3/c15-11-3-7-13(8-4-11)18-12-5-1-10(2-6-12)9-14(16)17/h1-8H,9H2,(H,16,17)
• InChIKey: VMMSFFIABDLZIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-fluorophenoxy)phenyl]acetic acid
• IUPAC Traditional name: [4-(4-fluorophenoxy)phenyl]acetic acid
• Synonyms: 4-(4-Fluorophenoxy)phenylacetic acid; 4-(4-氟苯氧基)苯乙酸

Database IDs

• CAS Number: 41073-15-8
• MDL Number: MFCD08446956
• PubChem SID: 162235684
• PubChem CID: 15549820

CALCULATED PROPERTIES

• Acid pKa: 3.5506406
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3110435
• LogD (pH = 7.4): -0.105651304
• Log P: 3.2539833
• Molar Refractivity: 63.8228 cm^3
• Polarizability: 24.52836 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-101 °C; 98-100°C

Safety Information

• Storage Warning: Moisture & Light Sensitive
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 3077; UN3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 22-36/37/38-50
• Safety Statements: 26-36/37-57; 26-61
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335-H400; H302-H315-H319-H335-H400
• GHS Precautionary statements: P261-P273-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H11FO3

DETAILS

Sigma Aldrich - 695416

Packaging
1 g in glass bottle