4-bromo-N,N-dimethylaniline

• ChemBase ID: 70046
• Molecular Formular: C8H10BrN
• Molecular Mass: 200.0757
• Monoisotopic Mass: 198.99966133
• SMILES: N(c1ccc(cc1)Br)(C)C
• Canonical SMILES: CN(c1ccc(cc1)Br)C
• InChI: InChI=1S/C8H10BrN/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3
• InChIKey: XYZWMVYYUIMRIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N,N-dimethylaniline
• IUPAC Traditional name: 4-bromo-N,N-dimethylaniline
• Synonyms: 4-Bromo-N,N-dimethylaniline; 4-Bromo-N,N-dimethylaniline; N-(4-bromophenyl)-N,N-dimethylamine; 4-溴-N,N-二甲基苯胺

Database IDs

• CAS Number: 586-77-6
• EC Number: 209-582-2
• MDL Number: MFCD00000093
• Beilstein Number: 2206155
• PubChem SID: 24850266; 24854594; 162035771
• PubChem CID: 11465

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8064249
• LogD (pH = 7.4): 2.849465
• Log P: 2.8500423
• Molar Refractivity: 48.1094 cm^3
• Polarizability: 17.89348 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C; 52-54 °C(lit.); 52-54°C; 52-56°C; 53-55 °C
• Boiling Point: 263-265°C; 264 °C(lit.); 264°C
• Flash Point: >110°C; >110°C(230°F); >113 °C; >235.4 °F
• Hydrophobicity(logP): 3.341

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: BW9300000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H332-H315-H319; H302-H312-H315-H319-H332
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (T); 95%; 95+%; 97%; 98%; 98+%
• Grade: purum
• Linear Formula: BrC6H4N(CH3)2

DETAILS

Sigma Aldrich - 242950

Packaging
25, 100 g in glass bottle