(2E)-3-(4-fluoro-3,5-dimethylphenyl)prop-2-enoic acid

• ChemBase ID: 296800
• Molecular Formular: C11H11FO2
• Molecular Mass: 194.2022432
• Monoisotopic Mass: 194.07430781
• SMILES: Cc1cc(cc(c1F)C)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1cc(C)c(c(c1)C)F
• InChI: InChI=1S/C11H11FO2/c1-7-5-9(3-4-10(13)14)6-8(2)11(7)12/h3-6H,1-2H3,(H,13,14)/b4-3+
• InChIKey: ZZSIWROWICLMIQ-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-fluoro-3,5-dimethylphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(4-fluoro-3,5-dimethylphenyl)prop-2-enoic acid
• Synonyms: 4-Fluoro-3,5-dimethylcinnamic acid, JRD; 4-氟-3,5-二甲基肉桂酸, JRD

Database IDs

• MDL Number: MFCD09832376
• PubChem SID: 180682331
• PubChem CID: 46737689

CALCULATED PROPERTIES

• Acid pKa: 4.230448
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0157182
• LogD (pH = 7.4): 0.29312107
• Log P: 3.305631
• Molar Refractivity: 53.3587 cm^3
• Polarizability: 19.405807 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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