1-chloro-2,4-dimethoxybenzene

• ChemBase ID: 7048
• Molecular Formular: C8H9ClO2
• Molecular Mass: 172.60886
• Monoisotopic Mass: 172.02910721
• SMILES: c1cc(c(cc1OC)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)OC)Cl
• InChI: InChI=1S/C8H9ClO2/c1-10-6-3-4-7(9)8(5-6)11-2/h3-5H,1-2H3
• InChIKey: OACCRGFGCIQFNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2,4-dimethoxybenzene
• IUPAC Traditional name: 1-chloro-2,4-dimethoxybenzene
• Synonyms: 1-Chloro-2,4-dimethoxybenzene

Database IDs

• CAS Number: 7051-13-0
• MDL Number: MFCD00060636
• PubChem SID: 160970355
• PubChem CID: 138905

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2619479
• LogD (pH = 7.4): 2.2619479
• Log P: 2.2619479
• Molar Refractivity: 43.7892 cm^3
• Polarizability: 17.262793 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 146°C/24mm
• Density: 1.22

Safety Information

• TSCA Listed: false

Product Information

• Purity: 98%