tert-butyl 2,4,5-trichlorophenyl carbonate

• ChemBase ID: 147162
• Molecular Formular: C11H11Cl3O3
• Molecular Mass: 297.56224
• Monoisotopic Mass: 295.97737725
• SMILES: CC(C)(C)OC(=O)Oc1cc(c(cc1Cl)Cl)Cl
• Canonical SMILES: O=C(Oc1cc(Cl)c(cc1Cl)Cl)OC(C)(C)C
• InChI: InChI=1S/C11H11Cl3O3/c1-11(2,3)17-10(15)16-9-5-7(13)6(12)4-8(9)14/h4-5H,1-3H3
• InChIKey: LJFPGBIHDPZHIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2,4,5-trichlorophenyl carbonate
• IUPAC Traditional name: tert-butyl 2,4,5-trichlorophenyl carbonate
• Synonyms: tert-Butyl 2,4,5-trichlorophenyl carbonate; 2,4,5-三氯苯基碳酸叔丁酯

Database IDs

• CAS Number: 16965-08-5
• EC Number: 241-039-5
• MDL Number: MFCD00000550
• PubChem SID: 162241353; 24848846
• PubChem CID: 86887

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0658917
• LogD (pH = 7.4): 5.0658917
• Log P: 5.0658917
• Molar Refractivity: 67.034 cm^3
• Polarizability: 26.799149 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 66-68 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Linear Formula: (CH3)3COCO2C6H2Cl3

DETAILS

Sigma Aldrich - 150207

Packaging
25 g in glass bottle