{[4-bromo-2-(trifluoromethyl)phenyl]carbamoyl}formic acid

• ChemBase ID: 269584
• Molecular Formular: C9H5BrF3NO3
• Molecular Mass: 312.0401096
• Monoisotopic Mass: 310.94048969
• SMILES: c1(C(F)(F)F)c(NC(=O)C(=O)O)ccc(c1)Br
• Canonical SMILES: Brc1ccc(c(c1)C(F)(F)F)NC(=O)C(=O)O
• InChI: InChI=1S/C9H5BrF3NO3/c10-4-1-2-6(14-7(15)8(16)17)5(3-4)9(11,12)13/h1-3H,(H,14,15)(H,16,17)
• InChIKey: VDDIGBZRXATBOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-bromo-2-(trifluoromethyl)phenyl]carbamoyl}formic acid
• IUPAC Traditional name: {[4-bromo-2-(trifluoromethyl)phenyl]carbamoyl}formic acid
• Synonyms: {[4-bromo-2-(trifluoromethyl)phenyl]carbamoyl}formic acid

Database IDs

• MDL Number: MFCD12722604
• PubChem SID: 164325494
• PubChem CID: 50990460

CALCULATED PROPERTIES

• Acid pKa: 1.8969437
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.46373436
• LogD (pH = 7.4): -0.708112
• Log P: 2.8171515
• Molar Refractivity: 56.3124 cm^3
• Polarizability: 20.421194 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 1.416

Product Information

• Purity: 95%