4-ethoxybenzoyl chloride

• ChemBase ID: 7974
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: C(=O)(Cl)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)C(=O)Cl
• InChI: InChI=1S/C9H9ClO2/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3
• InChIKey: XLWQUESMILVIPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxybenzoyl chloride
• IUPAC Traditional name: 4-ethoxybenzoyl chloride
• Synonyms: 4-Ethoxybenzoyl chloride; 4-Ethoxybenzoyl chloride; 对乙氧基苯甲酰氯

Database IDs

• CAS Number: 16331-46-7
• MDL Number: MFCD00000688
• PubChem SID: 160971281; 24857364
• PubChem CID: 140059

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.363295
• LogD (pH = 7.4): 2.363295
• Log P: 2.363295
• Molar Refractivity: 48.3845 cm^3
• Polarizability: 18.449978 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 142-145 °C/20 mmHg(lit.); 142-145°C/20mm
• Flash Point: 113 °C; 235.4 °F
• Density: 1.20
• Refractive Index: 1.5672; n20/D 1.567(lit.)

Safety Information

• Storage Warning: LACHRYMATOR, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-36/37
• Safety Statements: 26-27-28-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: 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

Product Information

• Purity: 98%
• Linear Formula: C2H5OC6H4COCl

DETAILS

Sigma Aldrich - 288829

Packaging
1, 5 g in ampule