1-nitro-4-(trifluoromethyl)(1,2,3,4,5,6-13C6)benzene

• ChemBase ID: 136157
• Molecular Formular: C7H4F3NO2
• Molecular Mass: 197.06329863
• Monoisotopic Mass: 197.03954206
• SMILES: [13cH]1[13cH][13c]([13cH][13cH][13c]1C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)[13c]1[13cH][13cH][13c]([13cH][13cH]1)C(F)(F)F
• InChI: InChI=1S/C7H4F3NO2/c8-7(9,10)5-1-3-6(4-2-5)11(12)13/h1-4H/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: XKYLCLMYQDFGKO-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-4-(trifluoromethyl)(1,2,3,4,5,6-^1^3C₆)benzene
• IUPAC Traditional name: 1-nitro-4-(trifluoromethyl)(1,2,3,4,5,6-^1^3C₆)benzene
• Synonyms: 4-Nitrobenzotrifluoride-13C6, (phenyl-13C6); 4-Nitro-α,α,α-trifluorotoluene-phenyl-13C6; 4-硝基三氟甲苯-13C6, (苯基-13C6); 4-硝基-α,α,α-三氟甲苯-苯基-13C6

Database IDs

• MDL Number: MFCD12546015
• PubChem SID: 162230428
• PubChem CID: 71309629

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7910786
• LogD (pH = 7.4): 2.7910786
• Log P: 2.7910786
• Molar Refractivity: 39.3564 cm^3
• Polarizability: 13.641051 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-40 °C
• Flash Point: 190.4 °F; 88 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 3431
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 22-26-36/37/38
• Safety Statements: 26-28-36/37-45
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• RID/ADR: UN 3431 6.1/PG 2

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 197.01 by atom % calculation
• Empirical Formula (Hill Notation): C13C6F3H4NO2

DETAILS

Sigma Aldrich - 700517

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.