3,3,3-trifluoro-2-methoxy-2-phenylpropanenitrile

• ChemBase ID: 10384
• Molecular Formular: C10H8F3NO
• Molecular Mass: 215.1718296
• Monoisotopic Mass: 215.05579854
• SMILES: c1cccc(c1)C(C#N)(C(F)(F)F)OC
• Canonical SMILES: COC(C(F)(F)F)(c1ccccc1)C#N
• InChI: InChI=1S/C10H8F3NO/c1-15-9(7-14,10(11,12)13)8-5-3-2-4-6-8/h2-6H,1H3
• InChIKey: UBOJBAYKXZRZHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2-methoxy-2-phenylpropanenitrile
• IUPAC Traditional name: 3,3,3-trifluoro-2-methoxy-2-phenylpropanenitrile
• Synonyms: 3,3,3-Trifluoro-2-methoxy-2-phenylpropionitrile; (±)-alpha-Methoxy-alpha-(trifluoromethyl)phenylacetonitrile; (+\-)-2-Methoxy-2-phenyl-3,3,3-trifluoropropionitrile; (+/-)-2-Methoxy-2-(trifluoromethyl)phenylacetonitrile 98%; α-Methoxy-α-(trifluoromethyl)phenylacetonitrile; (±)-α-Methoxy-α-trifluoromethylphenylacetonitrile; (+/-)-a-甲氧基-a-(三氟甲基)苯乙腈; (±)-α-甲氧基-α-(三氟甲基)苯乙腈

Database IDs

• CAS Number: 80866-87-1
• EC Number: 279-591-4
• MDL Number: MFCD00001844
• PubChem SID: 24851568; 160973691
• PubChem CID: 589652

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6279652
• LogD (pH = 7.4): 2.6279652
• Log P: 2.6279652
• Molar Refractivity: 47.8491 cm^3
• Polarizability: 17.602762 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76-82 °C/12 mmHg(lit.); 76-82°C/12mm; 76-82°C/12mm; 82-84°C/12mm
• Flash Point: 152.6 °F; 67 °C; 89°C; 89°C(152°F)
• Density: 1.152; 1.152 g/mL at 25 °C(lit.)
• Refractive Index: 1.4440; n20/D 1.444(lit.)

Safety Information

• Storage Warning: IRRITANT-HARMFUL; Toxic/Harmful
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22; 20/21/22-36/38
• Safety Statements: 23-26-28-37/39; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H311-H302-H332-H315-H319-H227
• GHS Precautionary statements: P280; P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Linear Formula: C6H5C(OCH3)(CF3)CN

DETAILS

Apollo Scientific Ltd - PC9549

Racemic mixture