3-methyl-2-phenoxybutanoyl chloride

• ChemBase ID: 297493
• Molecular Formular: C11H13ClO2
• Molecular Mass: 212.67272
• Monoisotopic Mass: 212.06040734
• SMILES: CC(C)C(C(=O)Cl)Oc1ccccc1
• Canonical SMILES: CC(C(C(=O)Cl)Oc1ccccc1)C
• InChI: InChI=1S/C11H13ClO2/c1-8(2)10(11(12)13)14-9-6-4-3-5-7-9/h3-8,10H,1-2H3
• InChIKey: WOKLTCPOXPCYSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-phenoxybutanoyl chloride
• IUPAC Traditional name: 3-methyl-2-phenoxybutanoyl chloride
• Synonyms: 3-Methyl-2-phenoxybutyryl chloride; 3-甲基-2-苯氧基丁酰氯

Database IDs

• CAS Number: 65118-10-7
• MDL Number: MFCD02262198
• PubChem SID: 180683024
• PubChem CID: 11298820

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2831469
• LogD (pH = 7.4): 3.2831469
• Log P: 3.2831469
• Molar Refractivity: 55.9538 cm^3
• Polarizability: 22.149809 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

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: 20-26-36/37/39-45
• 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%