[(4-ethenylphenyl)methyl][2-(methylamino)ethyl]amine

• ChemBase ID: 143467
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: CNCCNCc1ccc(cc1)C=C
• Canonical SMILES: CNCCNCc1ccc(cc1)C=C
• InChI: InChI=1S/C12H18N2/c1-3-11-4-6-12(7-5-11)10-14-9-8-13-2/h3-7,13-14H,1,8-10H2,2H3
• InChIKey: CBCWMRSMUMTGAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-ethenylphenyl)methyl][2-(methylamino)ethyl]amine
• IUPAC Traditional name: [(4-ethenylphenyl)methyl][2-(methylamino)ethyl]amine
• Synonyms: N-(4-Vinylbenzyl)-N′-methylethane-1,2-diamine; 4-[N-(Methylaminoethyl)aminomethyl]styrene; N-(4-乙烯基苯)-N′-甲基乙烷-1,2-二胺; 4-[ N -（甲基氨基乙基）氨甲基]苯乙烯

Database IDs

• CAS Number: 1255640-65-3
• MDL Number: MFCD18632575
• PubChem SID: 162237686
• PubChem CID: 55271480

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3056517
• LogD (pH = 7.4): -0.345383
• Log P: 1.9038934
• Molar Refractivity: 61.7167 cm^3
• Polarizability: 24.344446 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.009 g/mL at 25 °C
• Refractive Index: n20/D 1.553

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: >90%
• Empirical Formula (Hill Notation): C12H18N2

DETAILS

Sigma Aldrich - 725609

Packaging
1 g in glass bottle