3,5-dichloro-4-methoxybenzoyl chloride

• ChemBase ID: 297472
• Molecular Formular: C8H5Cl3O2
• Molecular Mass: 239.4831
• Monoisotopic Mass: 237.93551244
• SMILES: COc1c(cc(cc1Cl)C(=O)Cl)Cl
• Canonical SMILES: COc1c(Cl)cc(cc1Cl)C(=O)Cl
• InChI: InChI=1S/C8H5Cl3O2/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3H,1H3
• InChIKey: XWIGDNQZKUVSQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-4-methoxybenzoyl chloride
• IUPAC Traditional name: 3,5-dichloro-4-methoxybenzoyl chloride
• Synonyms: 3,5-Dichloro-4-methoxybenzoyl chloride; 3,5-二氯-4-甲氧基苯甲酰氯

Database IDs

• CAS Number: 29568-76-1
• MDL Number: MFCD02063082
• PubChem SID: 180683003
• PubChem CID: 3830315

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2145765
• LogD (pH = 7.4): 3.2145765
• Log P: 3.2145765
• Molar Refractivity: 53.2455 cm^3
• Polarizability: 20.5586 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-65°C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3096
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%