4-phenoxybutanoyl chloride

• ChemBase ID: 301926
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: c1ccc(cc1)OCCCC(=O)Cl
• Canonical SMILES: ClC(=O)CCCOc1ccccc1
• InChI: InChI=1S/C10H11ClO2/c11-10(12)7-4-8-13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
• InChIKey: SYLRFDTUTMLVNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenoxybutanoyl chloride
• IUPAC Traditional name: 4-phenoxybutanoyl chloride
• Synonyms: 4-Phenoxybutyryl chloride; 4-苯氧基丁酰氯

Database IDs

• CAS Number: 5139-89-9
• EC Number: 225-903-9
• MDL Number: MFCD02094040
• Beilstein Number: 2102483

CALCULATED PROPERTIES

• Acid pKa: 18.898499
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3525615
• LogD (pH = 7.4): 2.3525615
• Log P: 2.3525615
• Molar Refractivity: 51.9187 cm^3
• Polarizability: 20.31144 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 154-156°C/20mm
• Flash Point: 111°C(232°F)
• Density: 1.16
• Refractive Index: 1.5250

Safety Information

• Storage Warning: 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: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P303+P361+P353-P305+P351+P338-P310

Product Information

• Purity: 97%