2-(dimethylamino)ethyl benzoate

• ChemBase ID: 137629
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: CN(C)CCOC(=O)c1ccccc1
• Canonical SMILES: CN(CCOC(=O)c1ccccc1)C
• InChI: InChI=1S/C11H15NO2/c1-12(2)8-9-14-11(13)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
• InChIKey: KJSGODDTWRXQRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)ethyl benzoate
• IUPAC Traditional name: 2-(dimethylamino)ethyl benzoate
• Synonyms: 2-(Dimethylamino)ethyl benzoate; 2-(二甲氨基)苯甲酸乙酯

Database IDs

• CAS Number: 2208-05-1
• EC Number: 218-630-1
• MDL Number: MFCD00051067
• PubChem SID: 162231891; 24853081
• PubChem CID: 75158

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.8220929
• LogD (pH = 7.4): 0.93941367
• Log P: 1.9953673
• Molar Refractivity: 56.1024 cm^3
• Polarizability: 21.79733 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 155-159 °C/20 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.014 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5077(lit.)

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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 99%
• Linear Formula: C6H5CO2CH2CH2N(CH3)2