1-ethoxy-4-methylbenzene

• ChemBase ID: 138201
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: CCOc1ccc(cc1)C
• Canonical SMILES: CCOc1ccc(cc1)C
• InChI: InChI=1S/C9H12O/c1-3-10-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
• InChIKey: WSWPHHNIHLTAHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethoxy-4-methylbenzene
• IUPAC Traditional name: benzene, 1-ethoxy-4-methyl-
• Synonyms: Ethyl p-tolyl ether; 4-Methylphenetole; 1-乙氧基-4-甲基苯; 4-甲基苯乙醚

Database IDs

• CAS Number: 622-60-6
• EC Number: 210-746-0
• MDL Number: MFCD00009096
• PubChem SID: 162232459
• PubChem CID: 73955

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.685804
• LogD (pH = 7.4): 2.685804
• Log P: 2.685804
• Molar Refractivity: 42.311 cm^3
• Polarizability: 16.470394 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 158 °F; 70 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-52/53
• Safety Statements: 61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C9H12O