1-(chloromethyl)-2-methoxybenzene

• ChemBase ID: 52476
• Molecular Formular: C8H9ClO
• Molecular Mass: 156.60946
• Monoisotopic Mass: 156.03419259
• SMILES: C(c1c(cccc1)OC)Cl
• Canonical SMILES: COc1ccccc1CCl
• InChI: InChI=1S/C8H9ClO/c1-10-8-5-3-2-4-7(8)6-9/h2-5H,6H2,1H3
• InChIKey: UAWVMPOAIVZWFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-2-methoxybenzene
• IUPAC Traditional name: 1-(chloromethyl)-2-methoxybenzene
• Synonyms: 2-Methoxybenzyl chloride; 2-(Chloromethyl)anisole; 2-Methoxybenzyl chloride; 1-(chloromethyl)-2-methoxybenzene; 2-(氯甲基)苯甲醚; 2-甲氧基氯苄

Database IDs

• CAS Number: 7035-02-1
• EC Number: 230-312-4
• MDL Number: MFCD00060276
• PubChem SID: 162057239; 24871390
• PubChem CID: 81495

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: 16.499725 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28 - 30°C; 28.3-29.8 °C(lit.); 28-29°C
• Boiling Point: 122-124 °C/26 mmHg(lit.); 85°C/1mm
• Flash Point: 210.2 °F; 99 °C
• Density: 1.125; 1.125 g/mL at 25 °C(lit.)
• Refractive Index: 1.549; n20/D 1.549(lit.)
• Hydrophobicity(logP): 2.623

Safety Information

• Storage Warning: CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-27-36-45
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 3

Product Information

• Purity: 95%; 98%; 99%
• Contains: ~0.3% propylene oxide as stabilizer
• Linear Formula: CH3OC6H4CH2Cl