1,2-dichloro-3-methoxybenzene

• ChemBase ID: 146121
• Molecular Formular: C7H6Cl2O
• Molecular Mass: 177.02794
• Monoisotopic Mass: 175.97957017
• SMILES: COc1cccc(c1Cl)Cl
• Canonical SMILES: COc1cccc(c1Cl)Cl
• InChI: InChI=1S/C7H6Cl2O/c1-10-6-4-2-3-5(8)7(6)9/h2-4H,1H3
• InChIKey: HFEASCCDHUVYKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro-3-methoxybenzene
• IUPAC Traditional name: 1,2-dichloro-3-methoxybenzene
• Synonyms: 1,2-Dichloro-3-methoxybenzene; 2,3-Dichloroanisole; 2,3-Dichloromethoxybenzene; 1,2-Dichloro-3-Methoxybenzene; 1,2-二氯-3-甲氧基苯; 2,3-二氯苯甲醚

Database IDs

• CAS Number: 1984-59-4
• EC Number: 217-853-1
• MDL Number: MFCD00000545
• Beilstein Number: 1909166
• PubChem SID: 24849631; 24862601; 162240320
• PubChem CID: 16126

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: 16.675205 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31-33 °C(lit.); 31-33°C
• Boiling Point: 115-116°C/12mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97%; 97%; 98%
• Grade: PESTANAL®, analytical standard
• Linear Formula: Cl2C6H3OCH3

DETAILS

Sigma Aldrich - 156752

Packaging
5, 100 g in glass bottle

Sigma Aldrich - 36602

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH