(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl chloride

• ChemBase ID: 10381
• Molecular Formular: C10H8ClF3O2
• Molecular Mass: 252.6175296
• Monoisotopic Mass: 252.01649184
• SMILES: c1cccc(c1)[C@@](C(=O)Cl)(C(F)(F)F)OC
• Canonical SMILES: CO[C@](C(F)(F)F)(c1ccccc1)C(=O)Cl
• InChI: InChI=1S/C10H8ClF3O2/c1-16-9(8(11)15,10(12,13)14)7-5-3-2-4-6-7/h2-6H,1H3/t9-/m1/s1
• InChIKey: PAORVUMOXXAMPL-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl chloride
• IUPAC Traditional name: (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl chloride
• Synonyms: (S)-(+)-Mosher's acid chloride; (S)-(+)-MTPA-Cl; (S)-(+)-alpha-Methoxy-alpha-(trifluoromethyl)phenylacetyl chloride; (S)-(+)-α-Methoxy-α-trifluoromethylphenylacetyl chloride; (R)-(-)-MTPACl; (R)-(-)-Mosher's acid chloride; (2R)-(-)-2-Methoxy-2-phenyl-3,3,3-trifluoropropionyl chloride; (2R)-(-)-2-Methoxy-2-phenyl-3,3,3-trifluoropropanoyl chloride 99% (99%ee); (S)-(+)-α-甲氧基-α-(三氟甲基)苯乙酰氯

Database IDs

• CAS Number: 20445-33-4; 39637-99-5
• MDL Number: MFCD00067105; MFCD00044400
• Beilstein Number: 3591564
• Merck Index: 146280
• PubChem SID: 160973688
• PubChem CID: 2724611

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1033459
• LogD (pH = 7.4): 3.1033459
• Log P: 3.1033459
• Molar Refractivity: 52.7283 cm^3
• Polarizability: 19.83953 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 213-214°C; 213-214°C; 80°C/14mm
• Flash Point: 89°C; 89°C(192°F)
• Density: 1.34; 1.353
• Refractive Index: 1.469; 1.4690
• Optical Rotation: +137 (c=6.4 in carbon tetrachloride)

Safety Information

• Storage Warning: Corrosive/Store at -20°C; Moisture Sensitive; MOISTURE SENSITIVE, KEEP COLD, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 98+%; 99%

DETAILS

Apollo Scientific Ltd - PC5063L

For determination of enantiomeric excess of alcohols and amines by NMR: J. Am. Chem. Soc., 95, 512 (1973).