2-methyl-2-phenoxypropanoyl chloride

• ChemBase ID: 56734
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: C(C(=O)Cl)(Oc1ccccc1)(C)C
• Canonical SMILES: ClC(=O)C(Oc1ccccc1)(C)C
• InChI: InChI=1S/C10H11ClO2/c1-10(2,9(11)12)13-8-6-4-3-5-7-8/h3-7H,1-2H3
• InChIKey: WWIJGHHDQFJHQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-phenoxypropanoyl chloride
• IUPAC Traditional name: 2-methyl-2-phenoxypropanoyl chloride
• Synonyms: 2-Methyl-2-phenoxypropanoyl chloride

Database IDs

• CAS Number: 50389-29-2
• MDL Number: MFCD11939214
• PubChem SID: 162061497
• PubChem CID: 13111191

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8284175
• LogD (pH = 7.4): 2.8284175
• Log P: 2.8284175
• Molar Refractivity: 51.6715 cm^3
• Polarizability: 20.31391 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false