4-bromo-2-ethylaniline

• ChemBase ID: 145362
• Molecular Formular: C8H10BrN
• Molecular Mass: 200.0757
• Monoisotopic Mass: 198.99966133
• SMILES: CCc1cc(ccc1N)Br
• Canonical SMILES: CCc1cc(Br)ccc1N
• InChI: InChI=1S/C8H10BrN/c1-2-6-5-7(9)3-4-8(6)10/h3-5H,2,10H2,1H3
• InChIKey: LGOZNQPHTIGMQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-ethylaniline
• IUPAC Traditional name: 4-bromo-2-ethylaniline
• Synonyms: 4-Bromo-2-Ethylaniline; 4-Bromo-2-ethylaniline; 4-溴-2-乙基苯胺

Database IDs

• CAS Number: 45762-41-2
• EC Number: 000-000-0
• MDL Number: MFCD00041434
• Beilstein Number: 2802710
• PubChem SID: 24873820; 162239568
• PubChem CID: 2801283

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8643231
• LogD (pH = 7.4): 2.870977
• Log P: 2.8710625
• Molar Refractivity: 48.0234 cm^3
• Polarizability: 17.822361 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110-112°C/2mm
• Flash Point: 113 °F; 45 °C
• Density: 1.412; 1.412 g/mL at 25 °C(lit.)
• Refractive Index: 1.6020; n20/D 1.597(lit.)

Safety Information

• European Hazard Symbols: X; Irritant (Xi)
• UN Number: 1993; UN2810
• German water hazard class: 3
• Hazard Class: 3; 6.1
• Packing Group: 3; III
• Risk Statements: 10-36/37/38; 20/21/22-36/38
• Safety Statements: 16-26-36/37/39; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 96%; 97%
• Linear Formula: BrC6H3(C2H5)NH2

DETAILS

Sigma Aldrich - 515434

Packaging
5, 25 g in glass bottle