4-ethylbenzoyl chloride

• ChemBase ID: 79615
• Molecular Formular: C9H9ClO
• Molecular Mass: 168.62016
• Monoisotopic Mass: 168.03419259
• SMILES: O=C(c1ccc(cc1)CC)Cl
• Canonical SMILES: CCc1ccc(cc1)C(=O)Cl
• InChI: InChI=1S/C9H9ClO/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3
• InChIKey: AVTLLLZVYYPGFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethylbenzoyl chloride
• IUPAC Traditional name: 4-ethylbenzoyl chloride
• Synonyms: 4-Ethylbenzoyl chloride; 4-ethylbenzene-1-carbonyl chloride; 4-乙基苯甲酰氯

Database IDs

• CAS Number: 16331-45-6
• EC Number: 240-404-6
• MDL Number: MFCD00000697
• Beilstein Number: 2206041
• PubChem SID: 162044378; 24857111
• PubChem CID: 85368

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1221485
• LogD (pH = 7.4): 3.1221485
• Log P: 3.1221485
• Molar Refractivity: 46.8149 cm^3
• Polarizability: 17.675184 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 235-236 °C(lit.); 235-236°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.146; 1.147 g/mL at 25 °C(lit.)
• Refractive Index: 1.5479; n20/D 1.5479(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3094
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 20-23-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: 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+%
• Linear Formula: C2H5C6H4COCl

DETAILS

Sigma Aldrich - 283509

Packaging
5, 25 g in glass bottle