1,3-dichloro-2-(methoxymethyl)benzene

• ChemBase ID: 138425
• Molecular Formular: C8H8Cl2O
• Molecular Mass: 191.05452
• Monoisotopic Mass: 189.99522024
• SMILES: COCc1c(cccc1Cl)Cl
• Canonical SMILES: COCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C8H8Cl2O/c1-11-5-6-7(9)3-2-4-8(6)10/h2-4H,5H2,1H3
• InChIKey: QBKBHXIQLAMKOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-2-(methoxymethyl)benzene
• IUPAC Traditional name: 1,3-dichloro-2-(methoxymethyl)benzene
• Synonyms: 1,3-Dichloro-2-(methoxymethyl)benzene; 2,6-Dichlorobenzyl methyl ether; 1,3-二氯-2-(甲氧基甲基)苯; 2,6-二氯苯甲基甲醚

Database IDs

• CAS Number: 33486-90-7
• EC Number: 251-541-6
• MDL Number: MFCD00000578
• PubChem SID: 162232681
• PubChem CID: 118490

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.057112
• LogD (pH = 7.4): 3.057112
• Log P: 3.057112
• Molar Refractivity: 47.2347 cm^3
• Polarizability: 18.475388 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 125°C/8mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.27 g/mL at 25 °C(lit.); 1.270
• Refractive Index: 1.5440; n20/D 1.544(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: Cl2C6H3CH2OCH3