3-chloro-4-(propan-2-yloxy)aniline hydrochloride

• ChemBase ID: 255746
• Molecular Formular: C9H13Cl2NO
• Molecular Mass: 222.11162
• Monoisotopic Mass: 221.0374194
• SMILES: c1(c(cc(N)cc1)Cl)OC(C)C.Cl
• Canonical SMILES: CC(Oc1ccc(cc1Cl)N)C.Cl
• InChI: InChI=1S/C9H12ClNO.ClH/c1-6(2)12-9-4-3-7(11)5-8(9)10;/h3-6H,11H2,1-2H3;1H
• InChIKey: ZPLFRRWEMXKFBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(propan-2-yloxy)aniline hydrochloride
• IUPAC Traditional name: 3-chloro-4-isopropoxyaniline hydrochloride
• Synonyms: 3-chloro-4-isopropoxyaniline hydrochloride

Database IDs

• MDL Number: MFCD10666930
• PubChem SID: 164311656
• PubChem CID: 42937477

CALCULATED PROPERTIES

• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3355124
• LogD (pH = 7.4): 2.3637047
• Log P: 2.3640761
• Molar Refractivity: 51.1938 cm^3
• Polarizability: 19.55577 Å^3

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 2.536

Product Information

• Purity: 95%