1-chloro-3-ethoxybenzene

• ChemBase ID: 150762
• Molecular Formular: C8H9ClO
• Molecular Mass: 156.60946
• Monoisotopic Mass: 156.03419259
• SMILES: CCOc1cccc(c1)Cl
• Canonical SMILES: CCOc1cccc(c1)Cl
• InChI: InChI=1S/C8H9ClO/c1-2-10-8-5-3-4-7(9)6-8/h3-6H,2H2,1H3
• InChIKey: HNMYSCABMYNGTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-ethoxybenzene
• IUPAC Traditional name: benzene, 1-chloro-3-ethoxy-
• Synonyms: 3-Chlorophenetole; 间-氯乙氧基苯

Database IDs

• CAS Number: 2655-83-6
• EC Number: 220-185-3
• MDL Number: MFCD00672978
• PubChem SID: 24873758; 162244922
• PubChem CID: 75866

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7764273
• LogD (pH = 7.4): 2.7764273
• Log P: 2.7764273
• Molar Refractivity: 42.0746 cm^3
• Polarizability: 16.551638 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 86.5 °C/12 mmHg(lit.)
• Flash Point: 197.6 °F; 92 °C
• Density: 1.12 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.525(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Linear Formula: ClC6H4OC2H5

DETAILS

Sigma Aldrich - 514411

Packaging
10 mL in glass bottle