2-(4-methoxyphenyl)acetyl chloride

• ChemBase ID: 147126
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: COc1ccc(cc1)CC(=O)Cl
• Canonical SMILES: COc1ccc(cc1)CC(=O)Cl
• InChI: InChI=1S/C9H9ClO2/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3
• InChIKey: CXJOONIFSVSFAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)acetyl chloride
• IUPAC Traditional name: 2-(4-methoxyphenyl)acetyl chloride
• Synonyms: 4-Methoxyphenylacetyl chloride; 4-Methoxyphenylacetyl chloride; 4-甲氧基苯基乙酰氯; 4-甲氧基苯乙酰氯

Database IDs

• CAS Number: 4693-91-8
• EC Number: 000-000-0
• MDL Number: MFCD00075474
• Beilstein Number: 908061
• PubChem SID: 162241317; 24883842; 24862559
• PubChem CID: 2734688

CALCULATED PROPERTIES

• Acid pKa: 15.250456
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9866525
• LogD (pH = 7.4): 1.9866525
• Log P: 1.9866525
• Molar Refractivity: 47.6873 cm^3
• Polarizability: 18.474009 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 143 °C/10 mmHg(lit.); 143°C/10mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.208; 1.208 g/mL at 25 °C(lit.)
• Refractive Index: 1.5400; n20/D 1.54(lit.); n20/D 1.542

Safety Information

• Storage Warning: 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: 14-34-37; 34
• Safety Statements: 20-26-36/37/39-45; 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
• Supplemental Hazard Statements: Reacts violently with water.
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (AT); 98%
• Grade: purum
• Linear Formula: CH3OC6H4CH2COCl

DETAILS

Sigma Aldrich - 365696

Packaging
2, 10 g in glass bottle

Sigma Aldrich - 65158

Caution
may discolor to red on storage