3,4-dimethylbenzoyl chloride

• ChemBase ID: 86945
• Molecular Formular: C9H9ClO
• Molecular Mass: 168.62016
• Monoisotopic Mass: 168.03419259
• SMILES: O=C(c1cc(c(cc1)C)C)Cl
• Canonical SMILES: ClC(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C9H9ClO/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3
• InChIKey: RGAKSNQOIIYQRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethylbenzoyl chloride
• IUPAC Traditional name: 3,4-dimethylbenzoyl chloride
• Synonyms: 3,4-Dimethylbenzoyl chloride 95%; 4-(Chlorocarbonyl)-o-xylene; 4-(Chloroformyl)-o-xylene; 3,4-dimethylbenzene-1-carbonyl chloride

Database IDs

• CAS Number: 21900-23-2
• MDL Number: MFCD00045219
• PubChem SID: 162074061
• PubChem CID: 2758535

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1910012
• LogD (pH = 7.4): 3.1910012
• Log P: 3.1910012
• Molar Refractivity: 47.2551 cm^3
• Polarizability: 17.599834 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 126-128°C/15mm

Safety Information

• Storage Warning: Corrosive/Store under Argon

Product Information

• Purity: 97%