1,3-dichloro-2-methoxybenzene

• ChemBase ID: 149985
• Molecular Formular: C7H6Cl2O
• Molecular Mass: 177.02794
• Monoisotopic Mass: 175.97957017
• SMILES: COc1c(cccc1Cl)Cl
• Canonical SMILES: COc1c(Cl)cccc1Cl
• InChI: InChI=1S/C7H6Cl2O/c1-10-7-5(8)3-2-4-6(7)9/h2-4H,1H3
• InChIKey: KZLMCDNAVVJKPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-2-methoxybenzene
• IUPAC Traditional name: 1,3-dichloro-2-methoxybenzene
• Synonyms: 1,3-Dichloro-2-methoxybenzene; 1,3-Dichloro-2-methoxybenzene; 2,6-Dichloroanisole; 2,6-二氯苯甲醚

Database IDs

• CAS Number: 1984-65-2
• EC Number: 217-855-2
• MDL Number: MFCD00000575
• Beilstein Number: 2044478
• PubChem SID: 24849671; 162244147
• PubChem CID: 16127

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: 16.666145 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 10-11 °C(lit.); 10-11°C
• Boiling Point: 117°C/20mm
• Flash Point: 195.8 °F; 91 °C; 91°C(196°F)
• Density: 1.291 g/mL at 25 °C(lit.); 1.31
• Refractive Index: 1.5430; n20/D 1.543(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 157325

Packaging
10 g in glass bottle