4-phenylbutanoyl chloride

• ChemBase ID: 239784
• Molecular Formular: C10H11ClO
• Molecular Mass: 182.64674
• Monoisotopic Mass: 182.04984265
• SMILES: C(=O)(Cl)CCCc1ccccc1
• Canonical SMILES: ClC(=O)CCCc1ccccc1
• InChI: InChI=1S/C10H11ClO/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
• InChIKey: VQDQISMDUHBUFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylbutanoyl chloride
• IUPAC Traditional name: 4-phenylbutanoyl chloride
• Synonyms: 4-phenylbutanoyl chloride; 4-Phenylbutyryl chloride; 4-苯丁酰氯

Database IDs

• CAS Number: 18496-54-3
• MDL Number: MFCD00798080
• PubChem SID: 164295694
• PubChem CID: 11789865

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.033461
• LogD (pH = 7.4): 3.033461
• Log P: 3.033461
• Molar Refractivity: 50.4261 cm^3
• Polarizability: 19.617376 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 273°C
• Hydrophobicity(logP): 2.607

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: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%; 97%