2-(4-tert-butylphenoxy)acetyl chloride

• ChemBase ID: 56666
• Molecular Formular: C12H15ClO2
• Molecular Mass: 226.6993
• Monoisotopic Mass: 226.0760574
• SMILES: C(=O)(COc1ccc(C(C)(C)C)cc1)Cl
• Canonical SMILES: ClC(=O)COc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C12H15ClO2/c1-12(2,3)9-4-6-10(7-5-9)15-8-11(13)14/h4-7H,8H2,1-3H3
• InChIKey: CFTNMBDQWVPSHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenoxy)acetyl chloride
• IUPAC Traditional name: 2-(4-tert-butylphenoxy)acetyl chloride
• Synonyms: 4-tert-Butylphenoxyacetyl chloride; (4-tert-Butylphenoxy)acetyl chloride; 4-叔丁基苯氧基乙酰氯

Database IDs

• CAS Number: 90734-55-7
• MDL Number: MFCD00798568
• PubChem SID: 162061429
• PubChem CID: 611195

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3719437
• LogD (pH = 7.4): 3.3719437
• Log P: 3.3719437
• Molar Refractivity: 61.1302 cm^3
• Polarizability: 23.908203 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130-132°C/5mm

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 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%