chloro[2-(trifluoromethyl)phenyl]methyl chloroformate

• ChemBase ID: 148050
• Molecular Formular: C9H5Cl2F3O2
• Molecular Mass: 273.0360096
• Monoisotopic Mass: 271.96186942
• SMILES: c1ccc(c(c1)C(OC(=O)Cl)Cl)C(F)(F)F
• Canonical SMILES: ClC(=O)OC(c1ccccc1C(F)(F)F)Cl
• InChI: InChI=1S/C9H5Cl2F3O2/c10-7(16-8(11)15)5-3-1-2-4-6(5)9(12,13)14/h1-4,7H
• InChIKey: KQELEQGMABOYIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: chloro[2-(trifluoromethyl)phenyl]methyl chloroformate
• IUPAC Traditional name: chloro[2-(trifluoromethyl)phenyl]methyl chloroformate
• Synonyms: α-Chloro-2-(trifluoromethyl)benzyl chloroformate; α-氯-2-(三氟甲基)苯甲基氯甲酸酯

Database IDs

• CAS Number: 206986-86-9
• MDL Number: MFCD00012246
• PubChem SID: 162242229; 24859039
• PubChem CID: 5243905

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3611307
• LogD (pH = 7.4): 4.3611307
• Log P: 4.3611307
• Molar Refractivity: 53.2796 cm^3
• Polarizability: 20.024267 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 106 °C; 222.8 °F
• Density: 1.426 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4719(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 3277
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25-34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3277 6.1/PG 2

Product Information

• Purity: 95%
• Linear Formula: ClCO2CH(Cl)C6H4CF3

DETAILS

Sigma Aldrich - 316725

Packaging
1, 5 g in glass bottle