[dichloro(phenoxy)methoxy]benzene

• ChemBase ID: 149494
• Molecular Formular: C13H10Cl2O2
• Molecular Mass: 269.1233
• Monoisotopic Mass: 268.00578492
• SMILES: c1ccc(cc1)OC(Oc1ccccc1)(Cl)Cl
• Canonical SMILES: ClC(Oc1ccccc1)(Oc1ccccc1)Cl
• InChI: InChI=1S/C13H10Cl2O2/c14-13(15,16-11-7-3-1-4-8-11)17-12-9-5-2-6-10-12/h1-10H
• InChIKey: TVIUSKXXXZSVJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [dichloro(phenoxy)methoxy]benzene
• IUPAC Traditional name: [dichloro(phenoxy)methoxy]benzene
• Synonyms: Phosgene diphenyl acetal; Dichlorodiphenoxymethane; 光气二苯基乙缩醛; 二氯二苯氧基甲烷

Database IDs

• CAS Number: 4885-03-4
• MDL Number: MFCD00087870
• PubChem SID: 24874053; 162243659
• PubChem CID: 5116898

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.537648
• LogD (pH = 7.4): 5.537648
• Log P: 5.537648
• Molar Refractivity: 55.9528 cm^3
• Polarizability: 26.816362 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 39-44 °C(lit.)
• Flash Point: 110 °C; 230 °F

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• 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 1759 8/PG 2

Product Information

• Linear Formula: (C6H5O)2CCl2

DETAILS

Sigma Aldrich - 518883

Packaging
25 g in glass bottle
Application
Reactant for:
• Cyclocondensation of aminophenols and amines1
• Preparation of LIM-Kinase 2 inhibitors for the treatment of ocular hypertension2