3-(carbonochloridoyl)-2-methylphenyl acetate

• ChemBase ID: 159026
• Molecular Formular: C10H9ClO3
• Molecular Mass: 212.62966
• Monoisotopic Mass: 212.02402183
• SMILES: c1(cccc(c1C)C(=O)Cl)OC(=O)C
• Canonical SMILES: CC(=O)Oc1cccc(c1C)C(=O)Cl
• InChI: InChI=1S/C10H9ClO3/c1-6-8(10(11)13)4-3-5-9(6)14-7(2)12/h3-5H,1-2H3
• InChIKey: COLDUSGLGQXXEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(carbonochloridoyl)-2-methylphenyl acetate
• IUPAC Traditional name: 3-(carbonochloridoyl)-2-methylphenyl acetate
• Synonyms: 3-Acetoxy-o-toluoyl chloride; 3-Acetoxy-2-methylbenzoyl chloride; 3-(Chlorocarbonyl)-2-methylphenyl Acetate; 3-Acetoxy-2-methylbenzoyl Chloride; Acetic Acid 3-Chlorocarbonyl-2-methylphenyl Ester; 3-Acetoxy-2-methylbenzoyl Chloride; 3-乙酰氧基-2-甲基苯甲酰氯

Database IDs

• CAS Number: 167678-46-8
• EC Number: 433-690-0
• MDL Number: MFCD02094037
• Beilstein Number: 8054543
• PubChem SID: 162253161
• PubChem CID: 7010345

CALCULATED PROPERTIES

• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2848408
• LogD (pH = 7.4): 2.2848408
• Log P: 2.2848408
• Molar Refractivity: 53.3463 cm^3
• Polarizability: 20.326399 Å^3

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Light Yellow Oil
• Melting Point: 31-35°C
• Density: 1.250

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 35-43
• Safety Statements: 7/8-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Hazard statements: H314-H318-H317
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%; 98%

DETAILS

Toronto Research Chemicals - A166990

An intermediate in the preparation of small-sized HIV protease inhibitors.

REFERENCES

• Curtin, M., et al.: J. Med. Chem., 41, 74 (1998)