2-chloro-4-methoxy-1-methylbenzene

• ChemBase ID: 22252
• Molecular Formular: C8H9ClO
• Molecular Mass: 156.60946
• Monoisotopic Mass: 156.03419259
• SMILES: c1c(cc(c(c1)C)Cl)OC
• Canonical SMILES: COc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C8H9ClO/c1-6-3-4-7(10-2)5-8(6)9/h3-5H,1-2H3
• InChIKey: ZMZVVVASCILFJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methoxy-1-methylbenzene
• IUPAC Traditional name: 2-chloro-4-methoxy-1-methylbenzene
• Synonyms: 2-Chloro-4-methoxytoluene; 2-Chloro-4-methoxytoluene; 3-Chloro-4-methylanisole; 2-chloro-4-methoxy-1-methylbenzene; 3-氯-4-甲基苯甲醚

Database IDs

• CAS Number: 54788-38-4
• MDL Number: MFCD00087376
• PubChem SID: 160985559
• PubChem CID: 6951757

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9330406
• LogD (pH = 7.4): 2.9330406
• Log P: 2.9330406
• Molar Refractivity: 42.3672 cm^3
• Polarizability: 16.474926 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76°C/2mm; 76°C/2mm
• Refractive Index: 1.5340
• Hydrophobicity(logP): 3.413

Safety Information

• Storage Warning: IRRITANT, FLAMMABLE
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95%; 97%; 98%