2-chloro-1,4-dimethoxybenzene

• ChemBase ID: 7055
• Molecular Formular: C8H9ClO2
• Molecular Mass: 172.60886
• Monoisotopic Mass: 172.02910721
• SMILES: c1c(c(cc(c1)OC)Cl)OC
• Canonical SMILES: COc1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C8H9ClO2/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5H,1-2H3
• InChIKey: QMXZSRVFIWACJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,4-dimethoxybenzene
• IUPAC Traditional name: 1,4-dimethoxy-2-chlorobenzene
• Synonyms: 1-Chloro-2,5-dimethoxybenzene; 2-Chloro-1,4-dimethoxybenzene; 2-氯-1,4-二甲氧基苯

Database IDs

• CAS Number: 2100-42-7
• EC Number: 218-267-9
• MDL Number: MFCD00008356
• PubChem SID: 160970362
• PubChem CID: 246724

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: 17.270918 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 138°C/20mm; 231-234°C
• Flash Point: >110°C(230°F)
• Density: 1.210
• Refractive Index: 1.5470

Safety Information

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

Product Information

• Purity: 98%; 99%