3-(4-methoxyphenyl)propanoyl chloride

• ChemBase ID: 297492
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: COc1ccc(cc1)CCC(=O)Cl
• Canonical SMILES: COc1ccc(cc1)CCC(=O)Cl
• InChI: InChI=1S/C10H11ClO2/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3
• InChIKey: FQVJPHCAWYRYCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)propanoyl chloride
• IUPAC Traditional name: 3-(4-methoxyphenyl)propanoyl chloride
• Synonyms: 3-(4-Methoxyphenyl)propionyl chloride; 3-(4-甲氧基苯基)丙酰氯

Database IDs

• CAS Number: 15893-42-2
• MDL Number: MFCD02258671
• PubChem SID: 180683023
• PubChem CID: 10932441

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4312212
• LogD (pH = 7.4): 2.4312212
• Log P: 2.4312212
• Molar Refractivity: 52.2883 cm^3
• Polarizability: 20.30889 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air & 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: 99%