3-(3,5-difluorophenyl)propanoic acid

• ChemBase ID: 140966
• Molecular Formular: C9H8F2O2
• Molecular Mass: 186.1554264
• Monoisotopic Mass: 186.04923594
• SMILES: c1c(cc(cc1F)F)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1cc(F)cc(c1)F
• InChI: InChI=1S/C9H8F2O2/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5H,1-2H2,(H,12,13)
• InChIKey: SAAKANGUQMVTHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-difluorophenyl)propanoic acid
• IUPAC Traditional name: 3-(3,5-difluorophenyl)propanoic acid
• Synonyms: 3-(3,5-Difluorophenyl)propanoic acid; 3,5-Difluorohydrocinnamic acid; 3-(3,5-Difluorophenyl)propionic acid; 3,5-二氟氢化肉桂酸; 3-(3,5-二氟苯基)丙酸

Database IDs

• CAS Number: 84315-24-2
• MDL Number: MFCD04116054
• PubChem SID: 162235203
• PubChem CID: 3669498

CALCULATED PROPERTIES

• Acid pKa: 3.5196857
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.36822575
• LogD (pH = 7.4): -1.0284458
• Log P: 2.3409667
• Molar Refractivity: 42.3994 cm^3
• Polarizability: 15.877313 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-61 °C; 60°C

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 21-37/38-41
• Safety Statements: 26-36/37/39-60; 26-39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H318-H335; H311-H315-H335-H318
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P361-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H8F2O2

DETAILS

Sigma Aldrich - 692115

Packaging
5 g in glass bottle