4-bromo-N,N-diethylaniline

• ChemBase ID: 151627
• Molecular Formular: C10H14BrN
• Molecular Mass: 228.12886
• Monoisotopic Mass: 227.03096145
• SMILES: CCN(CC)c1ccc(cc1)Br
• Canonical SMILES: CCN(c1ccc(cc1)Br)CC
• InChI: InChI=1S/C10H14BrN/c1-3-12(4-2)10-7-5-9(11)6-8-10/h5-8H,3-4H2,1-2H3
• InChIKey: NGYMZFJVHHKJQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N,N-diethylaniline
• IUPAC Traditional name: 4-bromo-N,N-diethylaniline
• Synonyms: 4-Bromo-N,N-diethylaniline; 4-BroMo-N,N-diethylaniline; 4-溴-N,N-二乙基苯胺

Database IDs

• CAS Number: 2052-06-4; 2052/6/4
• EC Number: 218-140-8
• MDL Number: MFCD00013530
• Beilstein Number: 2803424
• PubChem SID: 24880233; 162245778
• PubChem CID: 16328

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.323623
• LogD (pH = 7.4): 3.5596397
• Log P: 3.5636582
• Molar Refractivity: 57.6066 cm^3
• Polarizability: 21.541702 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-33 °C(lit.); 32-35°C
• Boiling Point: 269-271°C

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22; 36/37/38
• Safety Statements: 36/37; 36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H311-H302-H332; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: BrC6H4N(C2H5)2

DETAILS

Sigma Aldrich - 565377

Caution
Low melting solid
Packaging
5 g in glass bottle