2,5-dimethylbenzoyl chloride

• ChemBase ID: 275491
• Molecular Formular: C9H9ClO
• Molecular Mass: 168.62016
• Monoisotopic Mass: 168.03419259
• SMILES: c1(C(=O)Cl)c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)Cl)C
• InChI: InChI=1S/C9H9ClO/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3
• InChIKey: MGBRPGMQNVRQCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethylbenzoyl chloride
• IUPAC Traditional name: 2,5-dimethylbenzoyl chloride
• Synonyms: 2,5-dimethylbenzoyl chloride

Database IDs

• MDL Number: MFCD00045218
• PubChem SID: 164331401
• PubChem CID: 12351885

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: 17.600582 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.564

Product Information

• Purity: 95%