2-phenoxypropanoyl chloride

• ChemBase ID: 56303
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: C(=O)(C(Oc1ccccc1)C)Cl
• Canonical SMILES: CC(C(=O)Cl)Oc1ccccc1
• InChI: InChI=1S/C9H9ClO2/c1-7(9(10)11)12-8-5-3-2-4-6-8/h2-7H,1H3
• InChIKey: BDSSZTXPZHIYHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxypropanoyl chloride
• IUPAC Traditional name: propanoyl chloride, 2-phenoxy-
• Synonyms: 2-Phenoxypropanoyl chloride; 2-Phenoxypropionyl chloride; 2-苯氧基丙酰氯

Database IDs

• CAS Number: 122-35-0
• EC Number: 204-536-8
• MDL Number: MFCD00018810
• Beilstein Number: 639419
• PubChem SID: 162061066
• PubChem CID: 95436

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3956518
• LogD (pH = 7.4): 2.3956518
• Log P: 2.3956518
• Molar Refractivity: 46.9582 cm^3
• Polarizability: 18.479612 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 246°C
• Flash Point: >100°C(212°F)
• Density: 1.180
• Refractive Index: 1.5132

Safety Information

• Storage Warning: IRRITANT; 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: false; 是
• 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: 98%