2-methyl-4-nitrobenzoyl chloride

• ChemBase ID: 240984
• Molecular Formular: C8H6ClNO3
• Molecular Mass: 199.59114
• Monoisotopic Mass: 199.00362074
• SMILES: [N+](=O)(c1cc(c(C(=O)Cl)cc1)C)[O-]
• Canonical SMILES: ClC(=O)c1ccc(cc1C)[N+](=O)[O-]
• InChI: InChI=1S/C8H6ClNO3/c1-5-4-6(10(12)13)2-3-7(5)8(9)11/h2-4H,1H3
• InChIKey: LMDIDOFTXQERLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-nitrobenzoyl chloride
• IUPAC Traditional name: 2-methyl-4-nitrobenzoyl chloride
• Synonyms: 2-methyl-4-nitrobenzoyl chloride

Database IDs

• MDL Number: MFCD16117659
• PubChem SID: 164296894
• PubChem CID: 12846485

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.617564
• LogD (pH = 7.4): 2.617564
• Log P: 2.617564
• Molar Refractivity: 49.5386 cm^3
• Polarizability: 17.824324 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.808

Product Information

• Purity: 95%