2-phenylpropanoyl chloride

• ChemBase ID: 141630
• Molecular Formular: C9H9ClO
• Molecular Mass: 168.62016
• Monoisotopic Mass: 168.03419259
• SMILES: CC(c1ccccc1)C(=O)Cl
• Canonical SMILES: CC(c1ccccc1)C(=O)Cl
• InChI: InChI=1S/C9H9ClO/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3
• InChIKey: FOTITZRWZUAVPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylpropanoyl chloride
• IUPAC Traditional name: 2-phenylpropanoyl chloride
• Synonyms: Hydratropoyl chloride; 2-Phenylpropionyl chloride; 氢化阿托酰氯; 2-苯基丙酰氯

Database IDs

• CAS Number: 22414-26-2
• MDL Number: MFCD03424723
• Beilstein Number: 1938154
• PubChem SID: 162235864
• PubChem CID: 2760403

CALCULATED PROPERTIES

• Acid pKa: 15.807525
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.68731
• LogD (pH = 7.4): 2.68731
• Log P: 2.68731
• Molar Refractivity: 45.7986 cm^3
• Polarizability: 17.776447 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95%; ≥95.0% (GC)
• Empirical Formula (Hill Notation): C9H9ClO

DETAILS

Sigma Aldrich - 689548

Packaging
1 g in glass bottle