2-(2-aminophenyl)ethan-1-ol

• ChemBase ID: 77885
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: OCCc1c(cccc1)N
• Canonical SMILES: OCCc1ccccc1N
• InChI: InChI=1S/C8H11NO/c9-8-4-2-1-3-7(8)5-6-10/h1-4,10H,5-6,9H2
• InChIKey: ILDXSRFKXABMHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminophenyl)ethan-1-ol
• IUPAC Traditional name: 2-(2-aminophenyl)ethanol
• Synonyms: 2-Aminophenethyl alcohol; 2-(2-Aminophenyl)ethan-1-ol; 2-(2-Hydroxyethyl)aniline; 2-Aminophenethyl alcohol; 2-氨基苯乙醇

Database IDs

• CAS Number: 5339-85-5
• EC Number: 226-275-9
• MDL Number: MFCD00007754
• PubChem SID: 24851553; 162042728
• PubChem CID: 79282

CALCULATED PROPERTIES

• Acid pKa: 15.901062
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.64891696
• LogD (pH = 7.4): 0.6654168
• Log P: 0.6656313
• Molar Refractivity: 42.3293 cm^3
• Polarizability: 15.692512 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 147-148 °C/3.5 mmHg(lit.); 147-148°C/3.5mm
• Flash Point: 113 °C; 113°C; 235.4 °F
• Density: 1.045; 1.045 g/mL at 25 °C(lit.)
• Refractive Index: 1.5880; n20/D 1.588(lit.)

Safety Information

• Storage Warning: Irritant/Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: H2NC6H4CH2CH2OH

DETAILS

Sigma Aldrich - 192600

Packaging
5, 25 g in glass bottle