2-(3-chlorophenoxy)acetyl chloride

• ChemBase ID: 302539
• Molecular Formular: C8H6Cl2O2
• Molecular Mass: 205.03804
• Monoisotopic Mass: 203.97448479
• SMILES: c1cc(cc(c1)Cl)OCC(=O)Cl
• Canonical SMILES: ClC(=O)COc1cccc(c1)Cl
• InChI: InChI=1S/C8H6Cl2O2/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2
• InChIKey: KPINZNVDHXIYAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenoxy)acetyl chloride
• IUPAC Traditional name: 2-(3-chlorophenoxy)acetyl chloride
• Synonyms: (3-Chlorophenoxy)acetyl chloride; 3-氯苯氧基乙酰氯

Database IDs

• CAS Number: 114476-84-5
• EC Number: 000-000-0
• MDL Number: MFCD02094018
• Beilstein Number: 1871611

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4309323
• LogD (pH = 7.4): 2.4309323
• Log P: 2.4309323
• Molar Refractivity: 47.2691 cm^3
• Polarizability: 18.58397 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120-122°C/2mm
• Flash Point: >110°C(230°F)
• Refractive Index: 1.5480

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: 20-26-36/37/39-45
• 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%