2-[methyl(phenyl)amino]ethan-1-ol

• ChemBase ID: 112005
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: CN(CCO)c1ccccc1
• Canonical SMILES: OCCN(c1ccccc1)C
• InChI: InChI=1S/C9H13NO/c1-10(7-8-11)9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3
• InChIKey: VIIZJXNVVJKISZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(phenyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[methyl(phenyl)amino]ethanol
• Synonyms: N-METHYL-N-PHENYLETHANOLAMINE; 2-(Methylphenylamino)ethanol; 2-(Methyl(phenyl)amino)ethanol; 2-[methyl(phenyl)amino]ethan-1-ol; N-甲基-N-羟乙基苯胺

Database IDs

• CAS Number: 93-90-3
• EC Number: 202-285-9
• MDL Number: MFCD00020572
• PubChem SID: 24874378; 162096676
• PubChem CID: 62340

CALCULATED PROPERTIES

• Acid pKa: 15.579821
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3881478
• LogD (pH = 7.4): 1.3911493
• Log P: 1.3911877
• Molar Refractivity: 46.7789 cm^3
• Polarizability: 17.616182 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 229 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.06 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.573(lit.)
• Hydrophobicity(logP): 1.567

Safety Information

• RTECS: DA4976000; KL7175000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 95+%; 98%
• Linear Formula: C6H5N(CH3)CH2CH2OH

DETAILS

Sigma Aldrich - 523887

Packaging
50 mL in glass bottle