3-(3,4-difluorophenyl)propanoic acid

• ChemBase ID: 93169
• Molecular Formular: C9H8F2O2
• Molecular Mass: 186.1554264
• Monoisotopic Mass: 186.04923594
• SMILES: OC(=O)CCc1cc(c(cc1)F)F
• Canonical SMILES: OC(=O)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C9H8F2O2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5H,2,4H2,(H,12,13)
• InChIKey: UOZIYCHJMUNLIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-difluorophenyl)propanoic acid
• IUPAC Traditional name: 3-(3,4-difluorophenyl)propanoic acid
• Synonyms: 3,4-Difluorohydrocinnamic acid; 3-(3,4-Difluorophenyl)propanoic acid; 3-(3,4-Difluorophenyl)propionic acid; 3,4-Difluorohydrocinnamic acid; 3-(3,4-Difluorophenyl)propionic acid; 3,4-DIFLUOROHYDROCINNAMIC ACID; 3-(3,4-二氟苯基)丙酸

Database IDs

• CAS Number: 161712-75-0
• MDL Number: MFCD00799520
• PubChem SID: 162079854; 24869271
• PubChem CID: 2778994

CALCULATED PROPERTIES

• Acid pKa: 3.5202086
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.36872876
• LogD (pH = 7.4): -1.0282847
• Log P: 2.3409667
• Molar Refractivity: 42.3994 cm^3
• Polarizability: 15.87536 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-53 °C(lit.); 49-53°C; 49-53°C; 52 - 53°C
• Hydrophobicity(logP): 2.119

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: F2C6H3CH2CH2CO2H

DETAILS

Sigma Aldrich - 457027

Packaging
1, 5 g in glass bottle