4-(hexyloxy)aniline

• ChemBase ID: 21578
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: c1(N)ccc(cc1)OCCCCCC
• Canonical SMILES: CCCCCCOc1ccc(cc1)N
• InChI: InChI=1S/C12H19NO/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9H,2-5,10,13H2,1H3
• InChIKey: DJRKHTCUXRGYEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hexyloxy)aniline
• IUPAC Traditional name: 4-hexyloxyaniline
• Synonyms: 4-Hexyloxyaniline; p-HEXYLOXYANILINE; 4-(Hexyloxy)aniline; 4-(Hexyloxy)aniline; 4-己氧基苯胺

Database IDs

• CAS Number: 39905-57-2
• EC Number: 254-696-8
• MDL Number: MFCD00007868
• PubChem SID: 24853312; 160984885
• PubChem CID: 38360

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.055006
• LogD (pH = 7.4): 3.197524
• Log P: 3.1996849
• Molar Refractivity: 60.2972 cm^3
• Polarizability: 23.209923 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-45 °C(lit.)
• Boiling Point: 155-158 °C/5 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• Storage Warning: IRRITANT
• RTECS: BY2308000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-28-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335-H400
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: CH3(CH2)5OC6H4NH2

DETAILS

MP Biomedicals - 05224906

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 222100

Packaging
5, 25 g in glass bottle