1-(2-chloroethoxy)-3,5-dimethylbenzene

• ChemBase ID: 17882
• Molecular Formular: C10H13ClO
• Molecular Mass: 184.66262
• Monoisotopic Mass: 184.06549272
• SMILES: c1(cc(cc(c1)C)C)OCCCl
• Canonical SMILES: ClCCOc1cc(C)cc(c1)C
• InChI: InChI=1S/C10H13ClO/c1-8-5-9(2)7-10(6-8)12-4-3-11/h5-7H,3-4H2,1-2H3
• InChIKey: MBKATRIQBRCTRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethoxy)-3,5-dimethylbenzene
• IUPAC Traditional name: 1-(2-chloroethoxy)-3,5-dimethylbenzene
• Synonyms: 1-(2-Chloro-ethoxy)-3,5-dimethyl-benzene

Database IDs

• MDL Number: MFCD01320503
• PubChem SID: 160981189
• PubChem CID: 6483865

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5069072
• LogD (pH = 7.4): 3.5069072
• Log P: 3.5069072
• Molar Refractivity: 51.9469 cm^3
• Polarizability: 20.030066 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