1,2-bis(benzyloxy)-4-(chloromethyl)benzene

• ChemBase ID: 146398
• Molecular Formular: C21H19ClO2
• Molecular Mass: 338.82736
• Monoisotopic Mass: 338.10735753
• SMILES: c1ccc(cc1)COc1ccc(cc1OCc1ccccc1)CCl
• Canonical SMILES: ClCc1ccc(c(c1)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C21H19ClO2/c22-14-19-11-12-20(23-15-17-7-3-1-4-8-17)21(13-19)24-16-18-9-5-2-6-10-18/h1-13H,14-16H2
• InChIKey: DDAGFZBQVSGXJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(benzyloxy)-4-(chloromethyl)benzene
• IUPAC Traditional name: 1,2-bis(benzyloxy)-4-(chloromethyl)benzene
• Synonyms: 3,4-Dibenzyloxybenzyl chloride; 3,4-二苄氧基苄氯

Database IDs

• CAS Number: 1699-59-8
• EC Number: 216-927-0
• MDL Number: MFCD00004778
• PubChem SID: 24851261; 162240595
• PubChem CID: 74339

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.694092
• LogD (pH = 7.4): 5.694092
• Log P: 5.694092
• Molar Refractivity: 98.0765 cm^3
• Polarizability: 38.20973 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 41-43 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• 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
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: (C6H5CH2O)2C6H3CH2Cl

DETAILS

Sigma Aldrich - 187259

Packaging
1, 5 g in glass bottle