1-phenylcyclobutane-1-carbonyl chloride

• ChemBase ID: 78423
• Molecular Formular: C11H11ClO
• Molecular Mass: 194.65744
• Monoisotopic Mass: 194.04984265
• SMILES: ClC(=O)C1(c2ccccc2)CCC1
• Canonical SMILES: ClC(=O)C1(CCC1)c1ccccc1
• InChI: InChI=1S/C11H11ClO/c12-10(13)11(7-4-8-11)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
• InChIKey: SVSUIHVKXBTVBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylcyclobutane-1-carbonyl chloride
• IUPAC Traditional name: 1-phenylcyclobutane-1-carbonyl chloride
• Synonyms: 1-Phenylcyclobutanecarbonyl chloride; 1-(Chlorocarbonyl)-1-phenylcyclobutane; 1-Phenylcyclobutane-1-carbonyl chloride

Database IDs

• CAS Number: 4620-67-1
• MDL Number: MFCD09903688
• PubChem SID: 162043190
• PubChem CID: 23294892

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.224167
• LogD (pH = 7.4): 3.224167
• Log P: 3.224167
• Molar Refractivity: 53.0984 cm^3
• Polarizability: 20.73012 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45-60
• 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: 97%