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

• ChemBase ID: 17215
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: c1(cc(c(cc1)Cl)C)OCCN
• Canonical SMILES: NCCOc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C9H12ClNO/c1-7-6-8(12-5-4-11)2-3-9(7)10/h2-3,6H,4-5,11H2,1H3
• InChIKey: BDMIIOXQERVSLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminoethoxy)-1-chloro-2-methylbenzene
• IUPAC Traditional name: 4-(2-aminoethoxy)-1-chloro-2-methylbenzene
• Synonyms: 2-(4-Chloro-3-methyl-phenoxy)-ethylamine

Database IDs

• CAS Number: 6487-87-2
• MDL Number: MFCD06246319
• PubChem SID: 160980522
• PubChem CID: 3159684

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8255411
• LogD (pH = 7.4): 0.28009716
• Log P: 2.136057
• Molar Refractivity: 50.317 cm^3
• Polarizability: 19.83367 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false