4-(pentyloxy)aniline

• ChemBase ID: 135490
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: CCCCCOc1ccc(cc1)N
• Canonical SMILES: CCCCCOc1ccc(cc1)N
• InChI: InChI=1S/C11H17NO/c1-2-3-4-9-13-11-7-5-10(12)6-8-11/h5-8H,2-4,9,12H2,1H3
• InChIKey: QZLNSNIHXKQIIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pentyloxy)aniline
• IUPAC Traditional name: 4-(pentyloxy)aniline
• Synonyms: 4-(Pentyloxy)aniline; 4-(戊氧基)苯胺

Database IDs

• CAS Number: 39905-50-5
• EC Number: 254-695-2
• MDL Number: MFCD00007867
• PubChem SID: 162229764
• PubChem CID: 94500

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6104374
• LogD (pH = 7.4): 2.7529554
• Log P: 2.7551162
• Molar Refractivity: 55.6962 cm^3
• Polarizability: 21.364246 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 0.97 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.532(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: CH3(CH2)4OC6H4NH2