(2E)-3-(pentafluorophenyl)prop-2-enoic acid

• ChemBase ID: 6755
• Molecular Formular: C9H3F5O2
• Molecular Mass: 238.110936
• Monoisotopic Mass: 238.00532044
• SMILES: c1(c(c(c(c(c1F)/C=C/C(=O)O)F)F)F)F
• Canonical SMILES: OC(=O)/C=C/c1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C9H3F5O2/c10-5-3(1-2-4(15)16)6(11)8(13)9(14)7(5)12/h1-2H,(H,15,16)/b2-1+
• InChIKey: IUUKDBLGVZISGW-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(pentafluorophenyl)prop-2-enoic acid; 3-(pentafluorophenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(pentafluorophenyl)prop-2-enoic acid; 3-(pentafluorophenyl)prop-2-enoic acid
• Synonyms: 2,3,4,5,6-Pentafluorocinnamic acid; Pentafluorocinnamic acid 98%; 3-(Pentafluorophenyl)-2-propenoic acid; 2,3,4,5,6-Pentafluorocinnamic acid; 3-(五氟苯基)-2-丙烯酸; 2,3,4,5,6-五氟肉桂酸

Database IDs

• CAS Number: 719-60-8
• MDL Number: MFCD00004371
• PubChem SID: 160970062; 24857472
• PubChem CID: 1796494

CALCULATED PROPERTIES

• Acid pKa: 2.3026571
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.18205084
• LogD (pH = 7.4): -0.66828465
• Log P: 2.849596
• Molar Refractivity: 44.1419 cm^3
• Polarizability: 15.44599 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152°C; 152-153°C; 154-156 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 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: 97%; 98%
• Linear Formula: C6F5CH=CHCO2H

DETAILS

Apollo Scientific Ltd - PC5566

MIxture cis/trans