1-[4-(2-chloroethyl)phenyl]ethan-1-one

• ChemBase ID: 9129
• Molecular Formular: C10H11ClO
• Molecular Mass: 182.64674
• Monoisotopic Mass: 182.04984265
• SMILES: C(=O)(c1ccc(cc1)CCCl)C
• Canonical SMILES: ClCCc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C10H11ClO/c1-8(12)10-4-2-9(3-5-10)6-7-11/h2-5H,6-7H2,1H3
• InChIKey: RGVUACHOYCYNMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-chloroethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(2-chloroethyl)phenyl]ethanone
• Synonyms: 1-[4-(2-Chloroethyl)phenyl]-1-ethanone; 4'-(2-Chloroethyl)acetophenone; 4-(2-氯乙基)苯乙酮

Database IDs

• CAS Number: 69614-95-5
• MDL Number: MFCD00016350
• Beilstein Number: 2081019
• PubChem SID: 160972436
• PubChem CID: 144359

CALCULATED PROPERTIES

• Acid pKa: 16.20375
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4067967
• LogD (pH = 7.4): 2.4067967
• Log P: 2.4067967
• Molar Refractivity: 51.0827 cm^3
• Polarizability: 19.480839 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 106 °C @ 0.2mm Hg; 112°C/0.1mm; 112°C/0.1mm
• Density: 1.15; 1.150
• Refractive Index: 1.5550

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 23-26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: >95%; 98%; tech. 90%