4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoic acid

• ChemBase ID: 179093
• Molecular Formular: C9H5F3N2O2
• Molecular Mass: 230.1434096
• Monoisotopic Mass: 230.03031207
• SMILES: c1c(ccc(c1)C(=O)O)C1(N=N1)C(F)(F)F
• Canonical SMILES: OC(=O)c1ccc(cc1)C1(N=N1)C(F)(F)F
• InChI: InChI=1S/C9H5F3N2O2/c10-9(11,12)8(13-14-8)6-3-1-5(2-4-6)7(15)16/h1-4H,(H,15,16)
• InChIKey: CZPAJVBVULSLGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoic acid
• IUPAC Traditional name: 4-[3-(trifluoromethyl)diazirin-3-yl]benzoic acid
• Synonyms: 3-(4-Carboxyphenyl)-3-trifluoromethyldiazirine; 4-(1-Azi-2,2,2-trifluoroethyl)benzoic Acid; 4-[3-(Trifluoromethyl)-3H-diazirin-3-yl]benzoic Acid

Database IDs

• CAS Number: 85559-46-2
• PubChem SID: 164235003
• PubChem CID: 128718

CALCULATED PROPERTIES

• Acid pKa: 4.057142
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.466552
• LogD (pH = 7.4): -0.20412748
• Log P: 2.9212558
• Molar Refractivity: 46.9885 cm^3
• Polarizability: 16.952393 Å^3
• Polar Surface Area: 62.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid
• Melting Point: 110-112°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - T791240

Photoreactive aromatic diazirine.

REFERENCES

• Wiedmann, M.; J. Cell biol.; 104, 201 (1987).