2,4,6-tris(propan-2-yl)benzoyl chloride

• ChemBase ID: 295196
• Molecular Formular: C16H23ClO
• Molecular Mass: 266.80622
• Monoisotopic Mass: 266.14374304
• SMILES: CC(C)c1cc(c(c(c1)C(C)C)C(=O)Cl)C(C)C
• Canonical SMILES: CC(c1cc(cc(c1C(=O)Cl)C(C)C)C(C)C)C
• InChI: InChI=1S/C16H23ClO/c1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6/h7-11H,1-6H3
• InChIKey: OSKNTKJPGKHDHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-tris(propan-2-yl)benzoyl chloride
• IUPAC Traditional name: 2,4,6-triisopropylbenzoyl chloride
• Synonyms: 2,4,6-Triisopropylbenzoyl chloride; 2,4,6-三异丙基苯甲酰氯

Database IDs

• CAS Number: 57199-00-5
• EC Number: 260-614-1
• MDL Number: MFCD00015030
• Beilstein Number: 2269534
• PubChem SID: 180680727
• PubChem CID: 92697

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.8991857
• LogD (pH = 7.4): 5.8991857
• Log P: 5.8991857
• Molar Refractivity: 79.7451 cm^3
• Polarizability: 30.41047 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 78-82°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98+%