2,4-dichloro-1-methoxybenzene

• ChemBase ID: 52364
• Molecular Formular: C7H6Cl2O
• Molecular Mass: 177.02794
• Monoisotopic Mass: 175.97957017
• SMILES: COc1c(cc(cc1)Cl)Cl
• Canonical SMILES: COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C7H6Cl2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,1H3
• InChIKey: CICQUFBZCADHHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-1-methoxybenzene
• IUPAC Traditional name: 4,6-dichloro-O-cresol
• Synonyms: 2,4-Dichloromethoxybenzene; 2,4-Dichloroanisole; 2,4-Dichloroanisole; 2,4-Dichloro-1-methoxybenzene; 2,4-二氯苯甲醚

Database IDs

• CAS Number: 553-82-2
• EC Number: 209-051-5
• MDL Number: MFCD00044772
• Beilstein Number: 1940358
• PubChem SID: 24877982; 162057127
• PubChem CID: 11119

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.023664
• LogD (pH = 7.4): 3.023664
• Log P: 3.023664
• Molar Refractivity: 42.1308 cm^3
• Polarizability: 16.641176 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 24-27 °C(lit.); 24-27°C; 28-29°C
• Boiling Point: 125°C/10mm; 125°C/10mm
• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Density: 1.288; 1.288 g/mL at 25 °C(lit.)
• Refractive Index: 1.5615; n20/D 1.561(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 是
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95+%; 97%; 99%
• Linear Formula: Cl2C6H3OCH3

DETAILS

Sigma Aldrich - 533661

Packaging
100 g in glass bottle