4-(trifluoromethoxy)(3,4,5-13C3)aniline

• ChemBase ID: 135862
• Molecular Formular: C7H6F3NO
• Molecular Mass: 180.10181411
• Monoisotopic Mass: 180.05021299
• SMILES: c1[13cH][13c]([13cH]cc1N)OC(F)(F)F
• Canonical SMILES: FC(O[13c]1[13cH]cc(c[13cH]1)N)(F)F
• InChI: InChI=1S/C7H6F3NO/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4H,11H2/i3+1,4+1,6+1
• InChIKey: XUJFOSLZQITUOI-JYLXJXPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethoxy)(3,4,5-^1^3C₃)aniline
• IUPAC Traditional name: 4-(trifluoromethoxy)(3,4,5-^1^3C₃)aniline
• Synonyms: 4-(Trifluoromethoxy)aniline-3,4,5-13C3; 4-(三氟甲氧基)苯胺-3,4,5-13C3

Database IDs

• CAS Number: 1173022-26-8
• MDL Number: MFCD09842652
• PubChem SID: 162230133
• PubChem CID: 71309449

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5576174
• LogD (pH = 7.4): 2.5752025
• Log P: 2.5754313
• Molar Refractivity: 33.8287 cm^3
• Polarizability: 13.457871 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 73-75 °C/10 mmHg(lit.)
• Flash Point: 176 °F; 80 °C
• Density: 1.31 g/mL at 25 °C
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38-43
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H319-H334-H335
• GHS Precautionary statements: P261-P305 + P351 + P338-P342 + P311
• Storage Temperature: 2-8°C

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 123.08 by atom % calculation
• Empirical Formula (Hill Notation): 13C3C4H6F3NO

DETAILS

Sigma Aldrich - 648108

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.