2-ethylbenzoyl chloride

• ChemBase ID: 130646
• Molecular Formular: C9H9ClO
• Molecular Mass: 168.62016
• Monoisotopic Mass: 168.03419259
• SMILES: CCc1ccccc1C(=O)Cl
• Canonical SMILES: CCc1ccccc1C(=O)Cl
• InChI: InChI=1S/C9H9ClO/c1-2-7-5-3-4-6-8(7)9(10)11/h3-6H,2H2,1H3
• InChIKey: PJGFNNXYKMSCCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylbenzoyl chloride
• IUPAC Traditional name: 2-ethylbenzoyl chloride
• Synonyms: 2-Ethylbenzoyl chloride; 2-乙基苯甲酰氯

Database IDs

• CAS Number: 76118-05-3
• MDL Number: MFCD12024946
• PubChem SID: 162224924
• PubChem CID: 22323683

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: 17.67623 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.127 g/mL at 25 °C
• Refractive Index: n20/D 1.545

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• 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%

DETAILS

Sigma Aldrich - 687928

包装
1, 5 g in glass bottle