2-(2-bromophenyl)-N,N-dimethylaniline

• ChemBase ID: 140485
• Molecular Formular: C14H14BrN
• Molecular Mass: 276.17166
• Monoisotopic Mass: 275.03096145
• SMILES: CN(C)c1ccccc1c1ccccc1Br
• Canonical SMILES: CN(c1ccccc1c1ccccc1Br)C
• InChI: InChI=1S/C14H14BrN/c1-16(2)14-10-6-4-8-12(14)11-7-3-5-9-13(11)15/h3-10H,1-2H3
• InChIKey: AILIDRDRRAFKFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromophenyl)-N,N-dimethylaniline
• IUPAC Traditional name: 2-(2-bromophenyl)-N,N-dimethylaniline
• Synonyms: 2′-Bromo-N,N-dimethyl-[1,1′-biphenyl]-2-amine; 2-(Dimethylamino)-2′-bromo-1,1′-biphenyl; 2′-溴-N,N-二甲基-[1,1′-联苯]-2-胺; 2-(二甲氨基)-2′-溴-1,1′-联苯

Database IDs

• CAS Number: 213697-67-7
• MDL Number: MFCD08701707
• PubChem SID: 24883182; 162234729
• PubChem CID: 16217793

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3910785
• LogD (pH = 7.4): 4.4957557
• Log P: 4.4972677
• Molar Refractivity: 73.2456 cm^3
• Polarizability: 28.738295 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-64 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-36-50/53
• Safety Statements: 26-36-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319-H410
• GHS Precautionary statements: P273-P305 + P351 + P338-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H14BrN

DETAILS

Sigma Aldrich - 642240

Packaging
1 g in glass bottle