2-(2-aminoethoxy)-1-chloro-4-methylbenzene

• ChemBase ID: 306414
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: c1(c(ccc(c1)C)Cl)OCCN
• Canonical SMILES: Cc1cc(OCCN)c(cc1)Cl
• InChI: InChI=1S/C9H12ClNO/c1-7-2-3-8(10)9(6-7)12-5-4-11/h2-3,6H,4-5,11H2,1H3
• InChIKey: LPGCKEGMJIEKJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethoxy)-1-chloro-4-methylbenzene
• IUPAC Traditional name: 2-(2-aminoethoxy)-1-chloro-4-methylbenzene
• Synonyms: 2-(2-chloro-5-methylphenoxy)ethanamine

Database IDs

• CAS Number: 883530-26-5
• MDL Number: MFCD06246318

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8255356
• LogD (pH = 7.4): 0.28013048
• Log P: 2.136057
• Molar Refractivity: 50.317 cm^3
• Polarizability: 19.857296 Å^3
• Polar Surface Area: 35.25 Å^2