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

• ChemBase ID: 238383
• Molecular Formular: C9H13BrClNO
• Molecular Mass: 266.56262
• Monoisotopic Mass: 264.98690372
• SMILES: c1(c(cc(N)cc1)Br)OC(C)C.Cl
• Canonical SMILES: CC(Oc1ccc(cc1Br)N)C.Cl
• InChI: InChI=1S/C9H12BrNO.ClH/c1-6(2)12-9-4-3-7(11)5-8(9)10;/h3-6H,11H2,1-2H3;1H
• InChIKey: BVYMOGOMRRLYRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22375384
• PubChem SID: 164294293
• PubChem CID: 71756163

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4984787
• LogD (pH = 7.4): 2.528389
• Log P: 2.5287843
• Molar Refractivity: 54.0118 cm^3
• Polarizability: 20.45838 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.686

Product Information

• Purity: 95%