2-(phenylamino)ethan-1-ol

• ChemBase ID: 88784
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: N(c1ccccc1)CCO
• Canonical SMILES: OCCNc1ccccc1
• InChI: InChI=1S/C8H11NO/c10-7-6-9-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2
• InChIKey: MWGATWIBSKHFMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylamino)ethan-1-ol
• IUPAC Traditional name: 2-anilinoethanol; (+-)-phenylethanolamine
• Synonyms: 2-(Phenylamino)ethan-1-ol; N-(2-Hydroxyethyl)aniline 98%; 2-(phenylamino)ethanol; 2-(Phenylamino)ethanol; 2-Anilinoethanol; N-Phenylethanolamine; N-(2-Hydroxyethyl)aniline; N-(2-Hydroxyethyl)aniline; N-Phenylethanolamine; N-PHENYLETHANOLAMINE; 2-苯氨基乙醇; 2-苯胺乙醇; N-苯基乙醇胺; N-羟乙基苯胺; N-苯基二乙醇胺

Database IDs

• CAS Number: 122-98-5
• EC Number: 204-588-1
• MDL Number: MFCD00002832
• Beilstein Number: 774672
• PubChem SID: 162075691; 24849642
• PubChem CID: 31235

CALCULATED PROPERTIES

• Acid pKa: 15.588412
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.73456347
• LogD (pH = 7.4): 0.75564635
• Log P: 0.75592196
• Molar Refractivity: 42.5441 cm^3
• Polarizability: 15.772449 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -30°C; 56°C
• Boiling Point: 150-152°C/10mm; 278-282 °C/760 mmHg(lit.); 284-286°C; 285°C
• Flash Point: 113 °C; 153°C(307°F); 235.4 °F
• Density: 1.085; 1.085 g/ml; 1.087; 1.094 g/mL at 25 °C(lit.)
• Refractive Index: 1.5790; n20/D 1.578; n20/D 1.578(lit.)
• Vapor Pressure: <0.01 mmHg ( 20 °C)
• Vapor Density: >1 (vs air)

Safety Information

• Storage Warning: Toxic
• RTECS: KJ7175000
• European Hazard Symbols: Toxic (T)
• UN Number: 2810; UN2810
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 1; 2; II
• Risk Statements: 24-36-40-43-48/20/21/22; 24-41-48/20/21/22; R:27
• Safety Statements: 26-27-36/37-45; 26-36/37/39-45; S:28-29-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H310-H318-H373; H310-H319-H317-H351-H373-H303
• GHS Precautionary statements: P260-P305+P351+P338-P361-P302+P350-P405-P501A; P280-P302 + P350-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 1; UN 2810 6.1/PG 2

Product Information

• Purity: ≥98.0% (T); 95+%; 98%
• Grade: technical
• Linear Formula: C6H5NHCH2CH2OH

DETAILS

MP Biomedicals - 05217390

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 156876

Packaging
100 g in glass bottle