N-(prop-2-en-1-yl)aniline

• ChemBase ID: 2583
• Molecular Formular: C9H11N
• Molecular Mass: 133.19034
• Monoisotopic Mass: 133.08914936
• SMILES: C=CCNc1ccccc1
• Canonical SMILES: C=CCNc1ccccc1
• InChI: InChI=1S/C9H11N/c1-2-8-10-9-6-4-3-5-7-9/h2-7,10H,1,8H2
• InChIKey: LQFLWKPCQITJIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(prop-2-en-1-yl)aniline
• IUPAC Traditional name: N-allyl-aniline
• Synonyms: N-Allylaniline; N-Allyl-Aniline; N-烯丙基苯胺

Database IDs

• CAS Number: 589-09-3
• EC Number: 209-633-9
• MDL Number: MFCD00008638
• PubChem SID: 46508510; 24890703; 160966032
• PubChem CID: 68525

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1320488
• LogD (pH = 7.4): 2.176674
• Log P: 2.1772738
• Molar Refractivity: 45.4145 cm^3
• Polarizability: 16.808062 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.55
• LOG S: -1.26
• Solubility (Water): 7.31e+00 g/l

PROPERTIES

Physical Property

• Boiling Point: 218-220 °C(lit.)
• Flash Point: 192.2 °F; 89 °C
• Density: 0.982 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.563(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39-45
• 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: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%
• Linear Formula: C6H5NHCH2CH=CH2

DETAILS

DrugBank - DB02870

Drug information: experimental

Sigma Aldrich - A29003

Packaging
5, 25 g in glass bottle