2-[4-(propan-2-yl)phenoxy]acetyl chloride

• ChemBase ID: 56665
• Molecular Formular: C11H13ClO2
• Molecular Mass: 212.67272
• Monoisotopic Mass: 212.06040734
• SMILES: C(=O)(COc1ccc(cc1)C(C)C)Cl
• Canonical SMILES: CC(c1ccc(cc1)OCC(=O)Cl)C
• InChI: InChI=1S/C11H13ClO2/c1-8(2)9-3-5-10(6-4-9)14-7-11(12)13/h3-6,8H,7H2,1-2H3
• InChIKey: YGVLHWFQKYVLFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(propan-2-yl)phenoxy]acetyl chloride
• IUPAC Traditional name: 2-(4-isopropylphenoxy)acetyl chloride
• Synonyms: (4-Isopropylphenoxy)acetyl chloride; Acetyl chloride [4-(1-methylethyl)phenoxy]; (4-Isopropylphenoxy)acetyl chloride; (4-异丙基苯氧基)乙酰氯

Database IDs

• CAS Number: 223128-33-4
• MDL Number: MFCD02628421
• PubChem SID: 162061428
• PubChem CID: 21209244

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0718966
• LogD (pH = 7.4): 3.0718966
• Log P: 3.0718966
• Molar Refractivity: 56.6551 cm^3
• Polarizability: 22.07195 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5195
• Partition Coefficient: 3.41

Safety Information

• Storage Warning: IRRITANT; Moisture Sensitive
• 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: 95+%; 98%