2-bromo-4-(propan-2-yl)aniline

• ChemBase ID: 6943
• Molecular Formular: C9H12BrN
• Molecular Mass: 214.10228
• Monoisotopic Mass: 213.01531139
• SMILES: Nc1c(Br)cc(C(C)C)cc1
• Canonical SMILES: CC(c1ccc(c(c1)Br)N)C
• InChI: InChI=1S/C9H12BrN/c1-6(2)7-3-4-9(11)8(10)5-7/h3-6H,11H2,1-2H3
• InChIKey: WEMDUNBELVTSRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(propan-2-yl)aniline
• IUPAC Traditional name: 2-bromo-4-isopropylaniline
• Synonyms: 2-Bromo-4-isopropylaniline; 2-Bromo-4-isopropylaniline; 2-溴-4-异丙基苯胺

Database IDs

• CAS Number: 51605-97-1
• MDL Number: MFCD00051585
• Beilstein Number: 2638470
• PubChem SID: 160970250
• PubChem CID: 521337

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1530852
• LogD (pH = 7.4): 3.1580184
• Log P: 3.1580815
• Molar Refractivity: 52.572 cm^3
• Polarizability: 19.647385 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116-118°C/3mm; 116-118°C/3mm
• Density: 1.35; 1.350

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• UN Number: UN2810
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 9-23-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%