2,6-difluoro(1,2,3,4,5,6-13C6)aniline

• ChemBase ID: 135639
• Molecular Formular: C6H5F2N
• Molecular Mass: 135.06333543
• Monoisotopic Mass: 135.05913463
• SMILES: [13cH]1[13cH][13c]([13c]([13c]([13cH]1)F)N)F
• Canonical SMILES: F[13c]1[13cH][13cH][13cH][13c]([13c]1N)F
• InChI: InChI=1S/C6H5F2N/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: ODUZJBKKYBQIBX-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro(1,2,3,4,5,6-^1^3C₆)aniline
• IUPAC Traditional name: 2,6-difluoro(1,2,3,4,5,6-^1^3C₆)aniline
• Synonyms: 2,6-Difluoroaniline-13C6; 2,6-二氟苯胺-13C6

Database IDs

• CAS Number: 1173018-45-5
• MDL Number: MFCD09842691
• PubChem SID: 162229912
• PubChem CID: 71309350

CALCULATED PROPERTIES

• Acid pKa: 14.753695
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4297171
• LogD (pH = 7.4): 1.4297236
• Log P: 1.4297237
• Molar Refractivity: 31.1912 cm^3
• Polarizability: 10.91861 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 51-52 °C/15 mmHg
• Flash Point: 123.8 °F; 51 °C
• Density: 1.254 g/mL at 25 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1993 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 135.00 by atom % calculation
• Empirical Formula (Hill Notation): 13C6H5NF2

DETAILS

Sigma Aldrich - 668737

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.