2-chloro-2-phenylacetyl chloride

• ChemBase ID: 89852
• Molecular Formular: C8H6Cl2O
• Molecular Mass: 189.03864
• Monoisotopic Mass: 187.97957017
• SMILES: ClC(c1ccccc1)C(=O)Cl
• Canonical SMILES: ClC(c1ccccc1)C(=O)Cl
• InChI: InChI=1S/C8H6Cl2O/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H
• InChIKey: FGEAOSXMQZWHIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2-phenylacetyl chloride
• IUPAC Traditional name: 2-chloro-2-phenylacetyl chloride
• Synonyms: α-Chlorophenylacetyl chloride; Chloro(phenyl)acetyl chloride, tech; DL-2-氯-2-苯基乙酰氯

Database IDs

• CAS Number: 2912-62-1
• EC Number: 220-826-7
• MDL Number: MFCD00000857
• Beilstein Number: 1073019
• PubChem SID: 24847984; 162076707; 24855675
• PubChem CID: 102902

CALCULATED PROPERTIES

• Acid pKa: 14.370942
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7837572
• LogD (pH = 7.4): 2.7837572
• Log P: 2.7837572
• Molar Refractivity: 45.6133 cm^3
• Polarizability: 17.807049 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120 °C/23 mmHg(lit.); 120°C/23mm
• Flash Point: 123.8 °F; 51 °C; 51°C
• Density: 1.196; 1.196 g/mL at 25 °C(lit.); 1.303 g/mL at 20 °C
• Refractive Index: 1.544; n20/D 1.544(lit.); n20/D 1.546

Safety Information

• Storage Warning: Corrosive/Flammable/Irritant/Lachrymatory/Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 10-14-34-36/37
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314-H335
• GHS Precautionary statements: P261-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
• RID/ADR: UN 3265 8/PG 2
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: ~90% (GC); 90%
• Grade: technical; technical grade
• Linear Formula: C6H5CHClCOCl

DETAILS

Sigma Aldrich - 130966

Packaging
10 g in glass bottle