1-(chloromethyl)-3-methoxybenzene

• ChemBase ID: 52477
• Molecular Formular: C8H9ClO
• Molecular Mass: 156.60946
• Monoisotopic Mass: 156.03419259
• SMILES: C(c1cc(ccc1)OC)Cl
• Canonical SMILES: ClCc1cccc(c1)OC
• InChI: InChI=1S/C8H9ClO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,6H2,1H3
• InChIKey: VGISFWWEOGVMED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-3-methoxybenzene
• IUPAC Traditional name: benzyl chloride,3-methoxy
• Synonyms: 3-Methoxybenzyl chloride; 3-(Chloromethyl)anisole; 3-Methoxybenzyl chloride; 1-(Chloromethyl)-3-methoxybenzene; 3-(氯甲基)苯甲醚; 3-甲氧基氯苄; 3-甲氧基苄氯

Database IDs

• CAS Number: 824-98-6
• EC Number: 212-541-1
• MDL Number: MFCD00000907
• Beilstein Number: 636684
• PubChem SID: 162057240; 24852566
• PubChem CID: 69994

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4028165
• LogD (pH = 7.4): 2.4028165
• Log P: 2.4028165
• Molar Refractivity: 42.3881 cm^3
• Polarizability: 16.499487 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 122-123°C/12mm; 124 °C/13 mmHg(lit.); 124°C/13mm
• Flash Point: 101 °C; 101°C(213°F); 213.8 °F
• Density: 1.078; 1.078 g/mL; 1.078 g/mL at 25 °C(lit.); 1.16
• Refractive Index: 1.5440; n20/D 1.544(lit.)

Safety Information

• Storage Warning: IRRITANT; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN1760
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%; 98+%
• Contains: potassium carbonate as stabilizer
• Linear Formula: CH3OC6H4CH2Cl

DETAILS

Sigma Aldrich - 209384

Packaging
5, 25 g in glass bottle