1-chloro-4-phenoxybenzene

• ChemBase ID: 8530
• Molecular Formular: C12H9ClO
• Molecular Mass: 204.65226
• Monoisotopic Mass: 204.03419259
• SMILES: O(c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C12H9ClO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H
• InChIKey: PGPNJCAMHOJTEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-phenoxybenzene
• IUPAC Traditional name: 4-chlorophenyl phenyl ether
• Synonyms: 4-Chlorophenyl phenyl ether; 4-Chlorodiphenyl ether; 1-Chloro-4-phenoxybenzene; 4-Chlorodiphenyl ether; 4-氯苯基苯基醚; 4-氯二苯醚

Database IDs

• CAS Number: 7005-72-3
• EC Number: 230-281-7
• MDL Number: MFCD00055431
• PubChem SID: 24861931; 160971837
• PubChem CID: 23436

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0775776
• LogD (pH = 7.4): 4.0775776
• Log P: 4.0775776
• Molar Refractivity: 57.1036 cm^3
• Polarizability: 22.513727 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 161-162 °C/19 mmHg(lit.); 161-162°C/19mm; 161-162-19mm°C
• Flash Point: >113 °C; >235.4 °F
• Density: 1.193; 1.193 g/mL at 25 °C(lit.)
• Refractive Index: 1.587; 1.5870; n20/D 1.587(lit.)

Safety Information

• Storage Warning: Flammable
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-41-43-50/53
• Safety Statements: 26-36/37/39-60-61
• TSCA Listed: true
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H317-H318-H410
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P501
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: 98%; 99%
• Linear Formula: ClC6H4OC6H5

DETAILS

Sigma Aldrich - 357650

Packaging
1, 5 g in glass bottle