2-methoxybenzoyl chloride

• ChemBase ID: 86666
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: O=C(c1ccccc1OC)Cl
• Canonical SMILES: COc1ccccc1C(=O)Cl
• InChI: InChI=1S/C8H7ClO2/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3
• InChIKey: RZNHSEZOLFEFGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxybenzoyl chloride
• IUPAC Traditional name: 2-methoxybenzoyl chloride
• Synonyms: 2-(Methyloxy)benzoyl Chloride; 2-Anisoyl Chloride; 2-Methoxybenzoic Acid Chloride; 2-Methoxybenzoyl Chloride; o-Methoxybenzoyl Chloride; ortho-Anisoyl Chloride; 2-Methoxybenzoyl chloride; 2-(Chlorocarbonyl)anisole; o-Anisoyl chloride; 2-Methoxybenzoyl chloride; 邻茴香酰氯; 2-甲氧基苯甲酰氯

Database IDs

• CAS Number: 21615-34-9
• EC Number: 244-477-5
• MDL Number: MFCD00000664
• Beilstein Number: 607605
• PubChem SID: 24855402; 162073782
• PubChem CID: 88969

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: 16.621872 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 128-129 °C/8 mmHg(lit.); 128-129°C; 128-129°C/8mm
• Flash Point: 183.2 °F; 84 °C; 84°C; 84°C(184°F)
• Density: 1.146; 1.146 g/mL at 25 °C(lit.); 1.268
• Refractive Index: 1.5724; n20/D 1.572; n20/D 1.572(lit.)

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 1729; UN1729
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34; 34-36/37
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318-H227; H314-H335
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; P261-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

Product Information

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

DETAILS

Sigma Aldrich - 254703

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - M261020

2-Methoxybenzoyl Chloride is an aromatic acyl chloride derived from anisic acid. 2-Methoxybenzoyl Chloride is used in the preparation of a wide range of compounds such as anti-virals, anti-bacterials and antitumor agents.

REFERENCES

• Li, Z. et al.: Chem. Biol. Drug Des., 79, 1018 (2012)
• Liu, W. et al.: Huax. Tong., 74, 665 (2012)
• Sousa, E. et al.: Eur. J. Med. Chem., 44, 3830 (2012)