1-chloro-4-methoxy-2-methylbenzene

• ChemBase ID: 75049
• Molecular Formular: C8H9ClO
• Molecular Mass: 156.60946
• Monoisotopic Mass: 156.03419259
• SMILES: Clc1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C8H9ClO/c1-6-5-7(10-2)3-4-8(6)9/h3-5H,1-2H3
• InChIKey: SDGMUBWPXBSKCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-methoxy-2-methylbenzene
• IUPAC Traditional name: 1-chloro-4-methoxy-2-methylbenzene
• Synonyms: 1-Chloro-4-methoxy-2-methylbenzene; 2-Chloro-5-methoxytoluene; 4-Chloro-3-methylanisole; 4-氯-3-甲基苯甲醚

Database IDs

• CAS Number: 13334-71-9
• MDL Number: MFCD00086700
• PubChem SID: 162039967
• PubChem CID: 458156

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: 16.46629 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 213-214°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%