3-chloro-2-(propan-2-yloxy)aniline

• ChemBase ID: 276804
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: c1(OC(C)C)c(N)cccc1Cl
• Canonical SMILES: CC(Oc1c(N)cccc1Cl)C
• InChI: InChI=1S/C9H12ClNO/c1-6(2)12-9-7(10)4-3-5-8(9)11/h3-6H,11H2,1-2H3
• InChIKey: HNQIVPPPVHBJIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(propan-2-yloxy)aniline
• IUPAC Traditional name: 3-chloro-2-isopropoxyaniline
• Synonyms: 3-chloro-2-(propan-2-yloxy)aniline; (3-chloro-2-isopropoxyphenyl)amine

Database IDs

• CAS Number: 130566-34-6
• MDL Number: MFCD11053905
• PubChem SID: 164332714
• PubChem CID: 14618925

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3578417
• LogD (pH = 7.4): 2.3639972
• Log P: 2.3640761
• Molar Refractivity: 51.1938 cm^3
• Polarizability: 19.557549 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.716

Product Information

• Purity: 95%