3-(2-chloro-3,6-difluorophenyl)prop-2-enoic acid

• ChemBase ID: 7288
• Molecular Formular: C9H5ClF2O2
• Molecular Mass: 218.5846064
• Monoisotopic Mass: 217.99461352
• SMILES: c1cc(c(c(c1F)/C=C/C(=O)O)Cl)F
• Canonical SMILES: OC(=O)/C=C/c1c(F)ccc(c1Cl)F
• InChI: InChI=1S/C9H5ClF2O2/c10-9-5(1-4-8(13)14)6(11)2-3-7(9)12/h1-4H,(H,13,14)/b4-1+
• InChIKey: IHWVLAUNJHXFGN-DAFODLJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-3,6-difluorophenyl)prop-2-enoic acid; (2E)-3-(2-chloro-3,6-difluorophenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(2-chloro-3,6-difluorophenyl)prop-2-enoic acid; (2E)-3-(2-chloro-3,6-difluorophenyl)prop-2-enoic acid
• Synonyms: 2-Chloro-3,6-difluorocinnamic acid 97%; 2-Chloro-3,6-difluorocinnamic acid

Database IDs

• CAS Number: 261762-48-5
• MDL Number: MFCD01631464
• PubChem SID: 160970595
• PubChem CID: 5708390

CALCULATED PROPERTIES

• Acid pKa: 3.2300124
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.77648175
• LogD (pH = 7.4): -0.41447648
• Log P: 3.0255349
• Molar Refractivity: 48.2975 cm^3
• Polarizability: 17.704897 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false