2,2,2-trichloro-1-phenylethyl acetate

• ChemBase ID: 111452
• Molecular Formular: C10H9Cl3O2
• Molecular Mass: 267.53626
• Monoisotopic Mass: 265.96681257
• SMILES: CC(=O)OC(c1ccccc1)C(Cl)(Cl)Cl
• Canonical SMILES: CC(=O)OC(C(Cl)(Cl)Cl)c1ccccc1
• InChI: InChI=1S/C10H9Cl3O2/c1-7(14)15-9(10(11,12)13)8-5-3-2-4-6-8/h2-6,9H,1H3
• InChIKey: JKRWZLOCPLZZEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-1-phenylethyl acetate
• IUPAC Traditional name: 2,2,2-trichloro-1-phenylethyl acetate
• Synonyms: TRICHLOROMETHYLPHENYLCARBINYL ACETATE; α-(Trichloromethyl)benzyl acetate; 乙酸-α-(三氯甲基)苄酯

Database IDs

• CAS Number: 90-17-5
• EC Number: 201-972-0
• MDL Number: MFCD00000804
• PubChem SID: 162096647; 24857523
• PubChem CID: 7007

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2819445
• LogD (pH = 7.4): 3.2819445
• Log P: 3.2819445
• Molar Refractivity: 61.6501 cm^3
• Polarizability: 24.089907 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-89 °C(lit.)

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Linear Formula: CH3CO2CH(CCl3)C6H5

DETAILS

MP Biomedicals - 05219246

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 291269

Packaging
250 g in glass bottle