2-butoxy-3-chloroaniline

• ChemBase ID: 19569
• Molecular Formular: C10H14ClNO
• Molecular Mass: 199.67726
• Monoisotopic Mass: 199.07639175
• SMILES: c1(c(N)cccc1Cl)OCCCC
• Canonical SMILES: CCCCOc1c(N)cccc1Cl
• InChI: InChI=1S/C10H14ClNO/c1-2-3-7-13-10-8(11)5-4-6-9(10)12/h4-6H,2-3,7,12H2,1H3
• InChIKey: JIVQJKQXZRVSKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butoxy-3-chloroaniline
• IUPAC Traditional name: 2-butoxy-3-chloroaniline
• Synonyms: 2-Butoxy-3-chloroaniline

Database IDs

• MDL Number: MFCD08687148
• PubChem SID: 160982876
• PubChem CID: 14618928

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9075344
• LogD (pH = 7.4): 2.9145026
• Log P: 2.9145923
• Molar Refractivity: 55.9 cm^3
• Polarizability: 21.396204 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