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

• ChemBase ID: 148410
• Molecular Formular: C9H11N
• Molecular Mass: 133.19034
• Monoisotopic Mass: 133.08914936
• SMILES: CC(=C)c1ccccc1N
• Canonical SMILES: CC(=C)c1ccccc1N
• InChI: InChI=1S/C9H11N/c1-7(2)8-5-3-4-6-9(8)10/h3-6H,1,10H2,2H3
• InChIKey: HEDYZFYQYPWWCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(prop-1-en-2-yl)aniline
• IUPAC Traditional name: 2-(prop-1-en-2-yl)aniline
• Synonyms: 2-Isopropenylaniline; 2-(Prop-1-en-2-yl)aniline; 2-异丙烯苯基苯胺

Database IDs

• CAS Number: 52562-19-3
• EC Number: 258-008-7
• MDL Number: MFCD00007719
• Beilstein Number: 3081217
• PubChem SID: 24851637; 162242586
• PubChem CID: 96494

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1576402
• LogD (pH = 7.4): 2.1801221
• Log P: 2.1804166
• Molar Refractivity: 44.7267 cm^3
• Polarizability: 16.884895 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95 °C/13 mmHg(lit.)
• Flash Point: 172.4 °F; 78 °C
• Density: 0.978 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.57(lit.); n20/D 1.570

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98%; ≥98.0% (GC); 95+%
• Grade: purum
• Linear Formula: H2C=C(CH3)C6H4NH2

DETAILS

Sigma Aldrich - 194212

Packaging
5, 25 g in glass bottle