3-[(2-hydroxyethyl)(phenyl)amino]propanenitrile

• ChemBase ID: 92390
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N(c1ccccc1)(CCO)CCC#N
• Canonical SMILES: OCCN(c1ccccc1)CCC#N
• InChI: InChI=1S/C11H14N2O/c12-7-4-8-13(9-10-14)11-5-2-1-3-6-11/h1-3,5-6,14H,4,8-10H2
• InChIKey: WZJJWQVBLSPALW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-hydroxyethyl)(phenyl)amino]propanenitrile
• IUPAC Traditional name: 3-[(2-hydroxyethyl)(phenyl)amino]propanenitrile
• Synonyms: 3-[N-(2-Hydoxyethyl)anilino]propionitrile; N-(2-Cyanoethyl)-N-(2-hydroxyethyl)aniline; 3-[(N-2-Hydroxyethyl)-N-phenylamino]propionitrile; N-(2-Cyanoethyl)-N-(2-hydroxyethyl)aniline; 3-[(2-Hydroxyethyl)phenylamino]propionitrile; N-Cyanoethyl-N-hydroxyethylaniline; N-(2-氰乙基)-N-(2-羟乙基)苯胺; 3-[(2-羟乙基)苯氨基]丙腈

Database IDs

• CAS Number: 92-64-8
• EC Number: 202-174-5
• MDL Number: MFCD00035705
• Beilstein Number: 2369849
• PubChem SID: 162079088; 24874374
• PubChem CID: 113349

CALCULATED PROPERTIES

• Acid pKa: 15.579181
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1639107
• LogD (pH = 7.4): 1.1641297
• Log P: 1.1641326
• Molar Refractivity: 56.5422 cm^3
• Polarizability: 21.135403 Å^3
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 107-110°C/15mm; 315 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.06 g/mL at 25 °C(lit.); 1.120
• Refractive Index: 1.5705; n20/D 1.57(lit.)

Safety Information

• RTECS: UG2905000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P264-P270-P301+P312-P330-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%; 98%
• Linear Formula: C6H5N(CH2CH2OH)CH2CH2CN

DETAILS

Sigma Aldrich - 523852

Packaging
25 mL in glass bottle