4-butoxy-3-chloroaniline

• ChemBase ID: 20037
• Molecular Formular: C10H14ClNO
• Molecular Mass: 199.67726
• Monoisotopic Mass: 199.07639175
• SMILES: c1(cc(N)ccc1OCCCC)Cl
• Canonical SMILES: CCCCOc1ccc(cc1Cl)N
• InChI: InChI=1S/C10H14ClNO/c1-2-3-6-13-10-5-4-8(12)7-9(10)11/h4-5,7H,2-3,6,12H2,1H3
• InChIKey: PCNKHEBJBIHAIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butoxy-3-chloroaniline
• IUPAC Traditional name: 4-butoxy-3-chloroaniline
• Synonyms: 4-Butoxy-3-chloroaniline

Database IDs

• MDL Number: MFCD08687150
• PubChem SID: 160983344
• PubChem CID: 16795217

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8825274
• LogD (pH = 7.4): 2.9141734
• Log P: 2.9145923
• Molar Refractivity: 55.9 cm^3
• Polarizability: 21.394419 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false