2-[4-(dimethylamino)phenyl]ethan-1-ol

• ChemBase ID: 140163
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: CN(C)c1ccc(cc1)CCO
• Canonical SMILES: OCCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C10H15NO/c1-11(2)10-5-3-9(4-6-10)7-8-12/h3-6,12H,7-8H2,1-2H3
• InChIKey: CDTPAAZQBPSVGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylamino)phenyl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(dimethylamino)phenyl]ethanol
• Synonyms: 2-(4-(Dimethylamino)phenyl)ethanol; 4-(Dimethylamino)phenethyl alcohol; 2-[4-(Dimethylamino)phenyl]ethanol; 4-(二甲氨基)苯乙醇; 2-[4-(二甲氨基)苯基]乙醇

Database IDs

• CAS Number: 50438-75-0
• MDL Number: MFCD00009711
• Beilstein Number: 2717032
• PubChem SID: 24853636; 162234407; 24861514
• PubChem CID: 93252

CALCULATED PROPERTIES

• Acid pKa: 15.953479
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4210943
• LogD (pH = 7.4): 1.5997725
• Log P: 1.6026012
• Molar Refractivity: 52.0575 cm^3
• Polarizability: 19.378931 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-58 °C(lit.); 56-59 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99%; ≥99.0% (HPLC); 95+%; 97%; 98%
• Grade: purum
• Linear Formula: (CH3)2NC6H4CH2CH2OH

DETAILS

Sigma Aldrich - 227498

Packaging
5 g in glass bottle

Sigma Aldrich - 347590

Packaging
5 g in glass bottle