4-fluoro-2-(trifluoromethyl)benzene-1-(15N)carbonitrile

• ChemBase ID: 135553
• Molecular Formular: C8H3F4N
• Molecular Mass: 191.09579654
• Monoisotopic Mass: 191.02055171
• SMILES: c1cc(c(cc1F)C(F)(F)F)[13C]#[15N]
• Canonical SMILES: [15N]#[13C]c1ccc(cc1C(F)(F)F)F
• InChI: InChI=1S/C8H3F4N/c9-6-2-1-5(4-13)7(3-6)8(10,11)12/h1-3H/i4+1,13+1
• InChIKey: LCCPQUYXMFXCAC-IITQCQRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-(trifluoromethyl)benzene-1-(^1^5N)carbonitrile
• IUPAC Traditional name: 4-fluoro-2-(trifluoromethyl)benzene(^1^5N)carbonitrile
• Synonyms: 4-Fluoro-2-trifluoromethyl benzo-6-d1-nitrile-13C, 15N; 4-氟-2-三氟甲基苯并-6-d1-腈-13C,15N

Database IDs

• CAS Number: 1216879-97-8
• MDL Number: MFCD09842670
• PubChem SID: 162229827
• PubChem CID: 71309310

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8498924
• LogD (pH = 7.4): 2.8498924
• Log P: 2.8498924
• Molar Refractivity: 37.9697 cm^3
• Polarizability: 13.271739 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-45 °C
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % 15N; 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 192.05 by atom % calculation
• Empirical Formula (Hill Notation): 13CC7DH2F415N

DETAILS

Sigma Aldrich - 662577

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.