2-(azepan-1-yl)ethan-1-ol

• ChemBase ID: 110316
• Molecular Formular: C8H17NO
• Molecular Mass: 143.22668
• Monoisotopic Mass: 143.13101417
• SMILES: OCCN1CCCCCC1
• Canonical SMILES: OCCN1CCCCCC1
• InChI: InChI=1S/C8H17NO/c10-8-7-9-5-3-1-2-4-6-9/h10H,1-8H2
• InChIKey: VMRYMOMQCYSPHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(azepan-1-yl)ethanol
• Synonyms: 2-(Hexamethyleneimino)ethanol; 1-(2-Hydroxyethyl)hexahydro-1H-azepine; N-(2-Hydroxyethyl)hexamethyleneimine; 2(N-HEXAMETHYLENEIMINO)ETHANOL; N-(2-羟乙基)六亚甲二胺

Database IDs

• CAS Number: 20603-00-3
• EC Number: 243-915-2
• MDL Number: MFCD00020988
• Beilstein Number: 104110
• PubChem SID: 162095822
• PubChem CID: 88615

CALCULATED PROPERTIES

• Acid pKa: 15.593283
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6510818
• LogD (pH = 7.4): -1.6362643
• Log P: 0.7950022
• Molar Refractivity: 43.0234 cm^3
• Polarizability: 16.88203 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114-115°C/23mm
• Density: 0.971
• Refractive Index: 1.4840

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN2735
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05214523

MP Biomedicals Rare Chemical collection