1-chloro-3-methoxy-2-methylbenzene

• ChemBase ID: 52328
• Molecular Formular: C8H9ClO
• Molecular Mass: 156.60946
• Monoisotopic Mass: 156.03419259
• SMILES: c1(c(cccc1OC)Cl)C
• Canonical SMILES: COc1cccc(c1C)Cl
• InChI: InChI=1S/C8H9ClO/c1-6-7(9)4-3-5-8(6)10-2/h3-5H,1-2H3
• InChIKey: LTVRGAWOEOKGJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-methoxy-2-methylbenzene
• IUPAC Traditional name: 1-chloro-3-methoxy-2-methylbenzene
• Synonyms: 2-Chloro-6-methoxytoluene; 3-Chloro-2-methylanisole; 2-Methyl-3-chloroanisole; 2-Chloro-6-methoxytoluene; 2-Methoxy-6-chlorotoluene; 3-氯-2-甲基苯甲醚

Database IDs

• CAS Number: 3260-88-6
• EC Number: 221-862-6
• MDL Number: MFCD00070772
• Beilstein Number: 1862220
• PubChem SID: 24874308; 162057091
• PubChem CID: 76749

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9330406
• LogD (pH = 7.4): 2.9330406
• Log P: 2.9330406
• Molar Refractivity: 42.3672 cm^3
• Polarizability: 16.475643 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -3°C
• Boiling Point: 212-215°C; 213-217 °C(lit.); 213-217°C
• Flash Point: 140 °F; 60 °C; 92°C(197°F)
• Density: 1.14; 1.16 g/mL at 25 °C(lit.); 1.160
• Refractive Index: 1.5395; n20/D 1.42(lit.)

Safety Information

• Storage Warning: FLAMMABLE
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• TSCA Listed: false; 是
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 90%; 97%; 98%
• Linear Formula: ClC6H3(CH3)OCH3

DETAILS

Sigma Aldrich - 523232

Packaging
10 g in glass bottle