1-(chloromethyl)-3-phenoxybenzene

• ChemBase ID: 7816
• Molecular Formular: C13H11ClO
• Molecular Mass: 218.67884
• Monoisotopic Mass: 218.04984265
• SMILES: c1(cc(ccc1)CCl)Oc1ccccc1
• Canonical SMILES: ClCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C13H11ClO/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9H,10H2
• InChIKey: QUYVTGFWFHQVRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-3-phenoxybenzene
• IUPAC Traditional name: 3-phenoxybenzyl chloride
• Synonyms: 3-Phenoxybenzyl chloride; 3-Phenoxybenzyl chloride; 1-(Chloromethyl)-3-phenoxybenzene; 3-(Chloromethyl)diphenyl ether 98%; 3-Phenoxybenzyl chloride; 3-(Chloromethyl)diphenyl ether; alpha-Chloro-3-phenoxytoluene; 3-苯氧基苄氯; 3-苯氧基苄基氯

Database IDs

• CAS Number: 53874-66-1
• EC Number: 258-831-1
• MDL Number: MFCD00040866
• Beilstein Number: 2212101
• PubChem SID: 160971123; 24881305
• PubChem CID: 93291

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0607753
• LogD (pH = 7.4): 4.0607753
• Log P: 4.0607753
• Molar Refractivity: 62.1657 cm^3
• Polarizability: 24.31226 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 141-142 °C(lit.); 141-142°C/5mm; 141-142°C/5mm; 142°C/5mm
• Flash Point: >110 °C; >110°C; >110°C(230°F); >230 °F
• Density: 1.16; 1.189; 1.189 g/mL at 25 °C(lit.)
• Refractive Index: 1.5900; 1.5910; n20/D 1.5900(lit.)

Safety Information

• Storage Warning: Corrosive/Harmful/Lachrymatory; LACHRYMATOR, CORROSIVE
• RTECS: CZ0790000
• European Hazard Symbols: Corrosive (C); X
• UN Number: 1760; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 22-34
• Safety Statements: 26-27-28-45; 26-36/37/39-45
• TSCA Listed: true; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314; H314-H318-H302
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1760 8/PG 3

Product Information

• Purity: 97%; 98%
• Linear Formula: C6H5OC6H4CH2Cl

DETAILS

Sigma Aldrich - 590932

Packaging
1, 5 g in glass bottle