2-(4-chlorophenyl)acetyl chloride

• ChemBase ID: 108902
• Molecular Formular: C8H6Cl2O
• Molecular Mass: 189.03864
• Monoisotopic Mass: 187.97957017
• SMILES: ClC(=O)Cc1ccc(Cl)cc1
• Canonical SMILES: ClC(=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C8H6Cl2O/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2
• InChIKey: UMQUIRYNOVNYPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)acetyl chloride
• IUPAC Traditional name: 2-(4-chlorophenyl)acetyl chloride
• Synonyms: p-CHLOROPHENYLACETYL CHLORIDE; 4-Chlorophenylacetyl chloride; 4-Chlorobenzeneacetyl chloride; 4-氯苯基乙酰氯; 对氯苯乙酰氯

Database IDs

• CAS Number: 25026-34-0
• EC Number: 246-571-1
• MDL Number: MFCD00037111
• Beilstein Number: 637775
• PubChem SID: 162096147; 24882993
• PubChem CID: 90692

CALCULATED PROPERTIES

• Acid pKa: 15.04098
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7483685
• LogD (pH = 7.4): 2.7483685
• Log P: 2.7483685
• Molar Refractivity: 46.0289 cm^3
• Polarizability: 17.845823 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 112-114°C/11mm; 85 °C/1 mmHg(lit.)
• Flash Point: >110 °C; >110°C(230°F); >230 °F
• Density: 1.292; 1.292 g/mL at 25 °C(lit.)
• Refractive Index: 1.5510; n20/D 1.5510(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 22-34; 22-34-43
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H317; H314-H318-H302
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H6Cl2O

DETAILS

MP Biomedicals - 05209161

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 638951

Packaging
5, 25 g in glass bottle