(ethoxymethyl)benzene

• ChemBase ID: 53636
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: c1(COCC)ccccc1
• Canonical SMILES: CCOCc1ccccc1
• InChI: InChI=1S/C9H12O/c1-2-10-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
• InChIKey: AXPZDYVDTMMLNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (ethoxymethyl)benzene
• IUPAC Traditional name: benzyl ethyl ether
• Synonyms: (Ethoxymethyl)benzene; BENZYL ETHYL ETHER

Database IDs

• CAS Number: 539-30-0
• EC Number: 208-714-6
• MDL Number: MFCD00039903
• PubChem SID: 162058399
• PubChem CID: 10873

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2058306
• LogD (pH = 7.4): 2.2058306
• Log P: 2.2058306
• Molar Refractivity: 42.3737 cm^3
• Polarizability: 16.56222 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

MP Biomedicals - 05205287

MP Biomedicals Rare Chemical collection