2,4-dimethylbenzoyl chloride

• ChemBase ID: 52024
• Molecular Formular: C9H9ClO
• Molecular Mass: 168.62016
• Monoisotopic Mass: 168.03419259
• SMILES: C(=O)(c1c(cc(cc1)C)C)Cl
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Cl
• InChI: InChI=1S/C9H9ClO/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3
• InChIKey: JUOGRBULLOEKKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethylbenzoyl chloride
• IUPAC Traditional name: 2,4-dimethylbenzoyl chloride
• Synonyms: 2,4-Dimethylbenzoyl chloride; 2,4-Dimethylbenzoyl chloride; 2,4-二甲基苯甲酰氯

Database IDs

• CAS Number: 21900-42-5
• MDL Number: MFCD00798005
• PubChem SID: 162056787
• PubChem CID: 140867

CALCULATED PROPERTIES

• Log P: 3.1910012
• Molar Refractivity: 47.2551 cm^3
• Polarizability: 17.600916 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1910012
• LogD (pH = 7.4): 3.1910012

PROPERTIES

Physical Property

• Melting Point: 24-26°C; 24-26°C
• Boiling Point: 82°C/1mm; 82°C/1mm

Safety Information

• Storage Warning: Corrosive; LACHRYMATOR, CORROSIVE; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• TSCA Listed: false; 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%