2-ethoxybenzoyl chloride

• ChemBase ID: 89756
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: O=C(c1c(cccc1)OCC)Cl
• Canonical SMILES: CCOc1ccccc1C(=O)Cl
• InChI: InChI=1S/C9H9ClO2/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3
• InChIKey: MDKAAWDKKBFSTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxybenzoyl chloride
• IUPAC Traditional name: 2-ethoxybenzoyl chloride
• Synonyms: 2-Ethoxybenzoyl Chloride; 2-Ethoxybenzoyl chloride 98%; 2-Ethoxybenzoyl chloride; 2-乙氧基苯甲酰氯; 邻乙氧基苯甲酰氯

Database IDs

• CAS Number: 42926-52-3
• EC Number: 256-003-4
• MDL Number: MFCD00016348
• PubChem SID: 162076612; 24882994
• PubChem CID: 3016397

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: 18.453323 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114-118 °C/5 mmHg(lit.); 114-118°C/5mm; 114-118°C/5mm
• Flash Point: >110 °C; >110°C; >230 °F
• Density: 1.19; 1.190 g/mL at 25 °C(lit.)
• Refractive Index: 1.553; 1.5530

Safety Information

• Storage Warning: Corrosive/Harmful/Store under Argon/Moisture Sensitive; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 22-34; 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314; H314-H318
• 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): C9H9ClO2

DETAILS

Sigma Aldrich - 638978

Packaging
5, 25 g in glass bottle