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

• ChemBase ID: 18132
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: c1(c(cc(N)cc1)Cl)OC(C)C
• Canonical SMILES: CC(Oc1ccc(cc1Cl)N)C
• InChI: InChI=1S/C9H12ClNO/c1-6(2)12-9-4-3-7(11)5-8(9)10/h3-6H,11H2,1-2H3
• InChIKey: YXBDJALKYPUAFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(propan-2-yloxy)aniline
• IUPAC Traditional name: 3-chloro-4-isopropoxyaniline
• Synonyms: 3-Chloro-4-isopropoxy-phenylamine; (3-chloro-4-isopropoxyphenyl)amine; 3-chloro-4-isopropoxyaniline

Database IDs

• CAS Number: 5211-04-1
• MDL Number: MFCD08144823
• PubChem SID: 160981439
• PubChem CID: 6500394

CALCULATED PROPERTIES

• 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
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): 2.453

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%