(2E)-3-(2,5-difluorophenyl)prop-2-enoic acid

• ChemBase ID: 6743
• Molecular Formular: C9H6F2O2
• Molecular Mass: 184.1395464
• Monoisotopic Mass: 184.03358587
• SMILES: c1(ccc(c(c1)/C=C/C(=O)O)F)F
• Canonical SMILES: OC(=O)/C=C/c1cc(F)ccc1F
• InChI: InChI=1S/C9H6F2O2/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h1-5H,(H,12,13)/b4-1+
• InChIKey: XAWHCSKPALFWBI-DAFODLJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2,5-difluorophenyl)prop-2-enoic acid; 3-(2,5-difluorophenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(2,5-difluorophenyl)prop-2-enoic acid; 3-(2,5-difluorophenyl)prop-2-enoic acid
• Synonyms: trans-2,5-Difluorocinnamic acid; trans-2,5-Difluorocinnamic acid; (2E)-3-(2,5-Difluorophenyl)acrylic acid; trans-3-(2,5-Difluorophenyl)prop-2-enoic acid; trans-2,5-Difluorocinnamic acid 97%; 2,5-Difluorocinnamic acid; 3-(2,5-difluorophenyl)prop-2-enoic acid; 反式-2,5-二氟肉桂酸; 2,5-二氟苯乙烯酸

Database IDs

• CAS Number: 112898-33-6
• MDL Number: MFCD00010318
• Beilstein Number: 7918450
• PubChem SID: 160970050; 24857458
• PubChem CID: 2733299

CALCULATED PROPERTIES

• Acid pKa: 3.3643765
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2998918
• LogD (pH = 7.4): -0.9901574
• Log P: 2.4214902
• Molar Refractivity: 43.4927 cm^3
• Polarizability: 15.690422 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-140 °C(lit.); 138-140°C; 138-140°C; 139 - 141°C
• Hydrophobicity(logP): 2.525

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: 95%; 97%; 98%
• Linear Formula: F2C6H3CH=CHCO2H

DETAILS

Sigma Aldrich - 290343

Packaging
5 g in glass bottle