4-propoxybenzoyl chloride

• ChemBase ID: 56636
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: C(=O)(c1ccc(cc1)OCCC)Cl
• Canonical SMILES: CCCOc1ccc(cc1)C(=O)Cl
• InChI: InChI=1S/C10H11ClO2/c1-2-7-13-9-5-3-8(4-6-9)10(11)12/h3-6H,2,7H2,1H3
• InChIKey: FKAPQNQLKYYUAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propoxybenzoyl chloride
• IUPAC Traditional name: 4-propoxybenzoyl chloride
• Synonyms: 4-Propoxybenzoyl chloride

Database IDs

• MDL Number: MFCD00799341
• PubChem SID: 162061399
• PubChem CID: 12434574

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8858175
• LogD (pH = 7.4): 2.8858175
• Log P: 2.8858175
• Molar Refractivity: 52.9085 cm^3
• Polarizability: 20.283915 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false