1-(chloromethyl)-3,5-dimethoxybenzene

• ChemBase ID: 8412
• Molecular Formular: C9H11ClO2
• Molecular Mass: 186.63544
• Monoisotopic Mass: 186.04475727
• SMILES: C(Cl)c1cc(OC)cc(c1)OC
• Canonical SMILES: ClCc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C9H11ClO2/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5H,6H2,1-2H3
• InChIKey: CCAWDIFJOBKBSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-3,5-dimethoxybenzene
• IUPAC Traditional name: 1-(chloromethyl)-3,5-dimethoxybenzene
• Synonyms: 3,5-Dimethoxy benzyl chloride; 3,5-Dimethoxybenzyl chloride; 1-(Chloromethyl)-3,5-dimethoxybenzene; 3,5-Dimethoxybenzyl chloride; 1-(氯甲基)-3,5-二甲氧基苯; 3,5-二甲氧基氯苄

Database IDs

• CAS Number: 6652-32-0
• MDL Number: MFCD00074902
• PubChem SID: 160971719; 24859845
• PubChem CID: 2758395

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2451453
• LogD (pH = 7.4): 2.2451453
• Log P: 2.2451453
• Molar Refractivity: 48.8513 cm^3
• Polarizability: 19.032988 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-48 °C(lit.); 46-48°C
• Boiling Point: 115-118 °C/0.4 mmHg(lit.); 115-118°C/0.4mm
• Flash Point: >110°C; 113 °C; 235.4 °F

Safety Information

• Storage Warning: Corrosive; IRRITANT, LACHRYMATOR
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-36/37
• Safety Statements: 26-27-28-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H335
• GHS Precautionary statements: P261-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 2

Product Information

• Purity: 98%; 99%
• Linear Formula: (CH3O)2C6H3CH2Cl

DETAILS

Sigma Aldrich - 330264

Packaging
5 g in glass bottle