4-methoxybenzoyl chloride

• ChemBase ID: 123388
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: C(=O)(c1ccc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1)C(=O)Cl
• InChI: InChI=1S/C8H7ClO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
• InChIKey: MXMOTZIXVICDSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxybenzoyl chloride
• IUPAC Traditional name: anisoyl chloride
• Synonyms: 4-methoxybenzoyl chloride; p-Anisoyl chloride; 4-Methoxybenzoyl chloride; Methoxybenzoyl chloride; Anisoyl chloride; 对茴香酰氯; 4-甲氧基苯甲酰氯

Database IDs

• CAS Number: 100-07-2
• EC Number: 202-816-4
• MDL Number: MFCD00000687
• Beilstein Number: 471918
• Merck Index: 14673
• PubChem SID: 24891375; 162217741
• PubChem CID: 7477
• Chemspider ID: 21106136
• Wikipedia Title: Anisoyl_chloride

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0064871
• LogD (pH = 7.4): 2.0064871
• Log P: 2.0064871
• Molar Refractivity: 43.6359 cm^3
• Polarizability: 16.618559 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 22 °C(lit.); 22°C
• Boiling Point: 145°C/14mm; 262-263 °C(lit.)
• Flash Point: 188.6 °F; 87 °C; 87°C(188°F)
• Density: 1.260; 1.260 g/mL at 20 °C(lit.)
• Refractive Index: 1.5810; n20/D 1.581(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 1729; UN1729
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 14-34; 34
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-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 1729 8/PG 2
• Supplemental Hazard Statements: Reacts violently with water.
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (T); 97%; 99%
• Grade: purum
• Linear Formula: CH3OC6H4COCl

DETAILS

Sigma Aldrich - A88476

Packaging
5, 25, 100 g in glass bottle