1-chloro-3-methoxybenzene

• ChemBase ID: 74991
• Molecular Formular: C7H7ClO
• Molecular Mass: 142.58288
• Monoisotopic Mass: 142.01854252
• SMILES: O(c1cc(ccc1)Cl)C
• Canonical SMILES: COc1cccc(c1)Cl
• InChI: InChI=1S/C7H7ClO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3
• InChIKey: YUKILTJWFRTXGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-methoxybenzene
• IUPAC Traditional name: M-chloroanisole
• Synonyms: 1-Chloro-3-methoxybenzene; 3-Chloroanisole; 3-Chloroanisole; 3-Chloroanisole; m-CHLOROANISOLE; 1-Chloro-3-Methoxybenzene; 3-氯苯甲醚

Database IDs

• CAS Number: 2845-89-8
• EC Number: 220-642-7
• MDL Number: MFCD00000591
• Beilstein Number: 2041497
• PubChem SID: 162039909; 24849672
• PubChem CID: 17833

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4196193
• LogD (pH = 7.4): 2.4196193
• Log P: 2.4196193
• Molar Refractivity: 37.326 cm^3
• Polarizability: 14.713384 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 192-194°C; 193 °C(lit.); 193°C
• Flash Point: 163.4 °F; 73 °C; 73°C; 73°C(163°F)
• Density: 1.164; 1.164 g/mL at 25 °C(lit.); 1.168
• Refractive Index: 1.536; 1.5360; n20/D 1.536(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39
• 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: 97%; 98%; 98+%
• Linear Formula: ClC6H4OCH3

DETAILS

MP Biomedicals - 05220370

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 157333

Packaging
25 g in glass bottle