2-bromo-N,N-dimethylaniline

• ChemBase ID: 10028
• Molecular Formular: C8H10BrN
• Molecular Mass: 200.0757
• Monoisotopic Mass: 198.99966133
• SMILES: c1ccc(c(c1)N(C)C)Br
• Canonical SMILES: CN(c1ccccc1Br)C
• InChI: InChI=1S/C8H10BrN/c1-10(2)8-6-4-3-5-7(8)9/h3-6H,1-2H3
• InChIKey: ONMSBNJJCUCYED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N,N-dimethylaniline
• IUPAC Traditional name: 2-bromo-N,N-dimethylaniline
• Synonyms: 2-Bromo-N,N-dimethylaniline; N,N-Dimethyl-2-bromoaniline; 2-Bromo-N,N-dimethylaniline; o-BROMO-N,N'-DIMETHYLANILINE; 2-溴-N,N-二甲基苯胺

Database IDs

• CAS Number: 698-00-0
• EC Number: 000-000-0
• MDL Number: MFCD00013522
• Beilstein Number: 2205741
• PubChem SID: 24881283; 160973335
• PubChem CID: 136527

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.849924
• LogD (pH = 7.4): 2.850041
• Log P: 2.8500423
• Molar Refractivity: 48.1094 cm^3
• Polarizability: 17.898306 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 11°C
• Boiling Point: 107°C/14mm; 108°C/14mm; 259°C
• Density: 1.388
• Refractive Index: 1.5745

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38-42/43
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H332-H315-H319; H315-H317-H319-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311; P261-P301+P310-P305+P351+P338-P361-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C8H10BrN

DETAILS

Sigma Aldrich - 590517

Packaging
5 g in glass bottle