2-(3,4-dimethoxyphenyl)acetyl chloride

• ChemBase ID: 145760
• Molecular Formular: C10H11ClO3
• Molecular Mass: 214.64554
• Monoisotopic Mass: 214.03967189
• SMILES: COc1ccc(cc1OC)CC(=O)Cl
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)Cl
• InChI: InChI=1S/C10H11ClO3/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3
• InChIKey: QBJIMTPENIGDOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)acetyl chloride
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)acetyl chloride
• Synonyms: Homoveratryl chloride; (3,4-Dimethoxyphenyl)acetyl chloride; 高藜芦酰氯; (3,4-二甲氧基苯基)乙酰氯

Database IDs

• CAS Number: 10313-60-7
• MDL Number: MFCD00009674
• Beilstein Number: 396343
• PubChem SID: 24854247; 162239962
• PubChem CID: 3604458

CALCULATED PROPERTIES

• Acid pKa: 14.924265
• 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: 21.019924 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-43 °C(lit.)
• Boiling Point: 118-119 °C/0.2 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.245 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5489(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-36/37
• Safety Statements: 26-36/37/39-45
• 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: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 98%
• Linear Formula: (CH3O)2C6H3CH2COCl

DETAILS

Sigma Aldrich - 237477

Packaging
5, 25 g in glass bottle