5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,3,4-tetrazole

• ChemBase ID: 9727
• Molecular Formular: C9H4F6N4
• Molecular Mass: 282.1452792
• Monoisotopic Mass: 282.03401547
• SMILES: c1(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)nnn[nH]1
• Canonical SMILES: FC(c1cc(cc(c1)c1nnn[nH]1)C(F)(F)F)(F)F
• InChI: InChI=1S/C9H4F6N4/c10-8(11,12)5-1-4(7-16-18-19-17-7)2-6(3-5)9(13,14)15/h1-3H,(H,16,17,18,19)
• InChIKey: KKJFZIQEWZVVIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,3,4-tetrazole
• Synonyms: 5-[3,5-Bis(trifluoromethyl)phenyl]tetrazole

Database IDs

• CAS Number: 175205-09-1
• MDL Number: MFCD06246015
• PubChem SID: 160973034
• PubChem CID: 620220

CALCULATED PROPERTIES

• Acid pKa: 4.263552
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9012814
• LogD (pH = 7.4): 1.4102262
• Log P: 3.009503
• Molar Refractivity: 65.3676 cm^3
• Polarizability: 18.570082 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-180°C

Safety Information

• TSCA Listed: false