3-bromo-2,4,6-trimethylaniline

• ChemBase ID: 140171
• Molecular Formular: C9H12BrN
• Molecular Mass: 214.10228
• Monoisotopic Mass: 213.01531139
• SMILES: Cc1cc(c(c(c1N)C)Br)C
• Canonical SMILES: Nc1c(C)cc(c(c1C)Br)C
• InChI: InChI=1S/C9H12BrN/c1-5-4-6(2)9(11)7(3)8(5)10/h4H,11H2,1-3H3
• InChIKey: MVLMPTBHZPYDBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2,4,6-trimethylaniline
• IUPAC Traditional name: 3-bromo-2,4,6-trimethylaniline
• Synonyms: 3-Bromo-2,4,6-trimethylaniline; 3-溴-2,4,6-三甲基苯胺

Database IDs

• CAS Number: 82842-52-2
• EC Number: 000-000-0
• MDL Number: MFCD00015476
• Beilstein Number: 2829829
• PubChem SID: 24869343; 162234415
• PubChem CID: 688300

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4432974
• LogD (pH = 7.4): 3.4532087
• Log P: 3.4533367
• Molar Refractivity: 53.5048 cm^3
• Polarizability: 19.502165 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34.5-39.3 °C(lit.); 34-38°C
• Boiling Point: 153-155°C/17mm; 172-173 °C/24 mmHg(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.313 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.575(lit.)

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 20/21/22; 36/37/38
• Safety Statements: 26-36; 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H332; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P361-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 98+%
• Linear Formula: BrC6H(CH3)3NH2

DETAILS

Sigma Aldrich - 458880

Packaging
25 g in glass bottle