4-(heptyloxy)aniline

• ChemBase ID: 9910
• Molecular Formular: C13H21NO
• Molecular Mass: 207.31194
• Monoisotopic Mass: 207.1623143
• SMILES: c1c(ccc(c1)N)OCCCCCCC
• Canonical SMILES: CCCCCCCOc1ccc(cc1)N
• InChI: InChI=1S/C13H21NO/c1-2-3-4-5-6-11-15-13-9-7-12(14)8-10-13/h7-10H,2-6,11,14H2,1H3
• InChIKey: LTGYTOOKQWFTQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(heptyloxy)aniline
• IUPAC Traditional name: 4-(heptyloxy)aniline
• Synonyms: 4-Heptyloxyaniline; 4-n-Heptyloxyaniline; 4-正庚氧基苯胺

Database IDs

• CAS Number: 39905-44-7
• MDL Number: MFCD00038135
• Beilstein Number: 2937583
• PubChem SID: 160973217
• PubChem CID: 142391

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4995747
• LogD (pH = 7.4): 3.6420927
• Log P: 3.6442535
• Molar Refractivity: 64.8982 cm^3
• Polarizability: 25.05579 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-46°C
• Boiling Point: 145-147°C/0.5mm; 145-147°C/0.5mm

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332
• GHS Precautionary statements: P261-P301+P310-P361-P302+P352-P405-P501A

Product Information

• Purity: 96+%; 98%