2-(2,5-dimethoxyphenyl)acetyl chloride

• ChemBase ID: 139977
• Molecular Formular: C10H11ClO3
• Molecular Mass: 214.64554
• Monoisotopic Mass: 214.03967189
• SMILES: COc1ccc(c(c1)CC(=O)Cl)OC
• Canonical SMILES: COc1ccc(c(c1)CC(=O)Cl)OC
• InChI: InChI=1S/C10H11ClO3/c1-13-8-3-4-9(14-2)7(5-8)6-10(11)12/h3-5H,6H2,1-2H3
• InChIKey: RAPIPBRHRYSAHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethoxyphenyl)acetyl chloride
• IUPAC Traditional name: 2-(2,5-dimethoxyphenyl)acetyl chloride
• Synonyms: (2,5-Dimethoxyphenyl)acetyl chloride

Database IDs

• CAS Number: 52711-92-9
• MDL Number: MFCD00012046
• PubChem SID: 24856038; 162234223
• PubChem CID: 596088

CALCULATED PROPERTIES

• Acid pKa: 14.252646
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8289812
• LogD (pH = 7.4): 1.8289812
• Log P: 1.8289812
• Molar Refractivity: 54.1505 cm^3
• Polarizability: 21.017778 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118 °C/0.8 mmHg(lit.)
• Flash Point: 108 °C; 226.4 °F
• Density: 1.227 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5385(lit.)

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: 23-26-27-28-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: 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: 99%
• Linear Formula: (CH3O)2C6H3CH2COCl

DETAILS

Sigma Aldrich - 264806

Packaging
1, 5 g in glass bottle