4-bromoaniline

• ChemBase ID: 74838
• Molecular Formular: C6H6BrN
• Molecular Mass: 172.02254
• Monoisotopic Mass: 170.9683612
• SMILES: Brc1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)Br
• InChI: InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
• InChIKey: WDFQBORIUYODSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromoaniline
• IUPAC Traditional name: 4-bromoaniline
• Synonyms: 4-Bromoaniline; 4-Bromoaniline; p-bromoaniline; 4-bromobenzenamine; p-bromophenylamine; 4-bromobenzenamine; 4-溴苯胺

Database IDs

• CAS Number: 106-40-1
• EC Number: 203-393-9
• MDL Number: MFCD00007822
• Beilstein Number: 742031
• Merck Index: 141404
• PubChem SID: 162039756; 24846426; 24891647
• PubChem CID: 7807
• CHEMBL: 57376
• Chemspider ID: 7519
• Wikipedia Title: 4-Bromoaniline

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9040158
• LogD (pH = 7.4): 1.9129573
• Log P: 1.9130725
• Molar Refractivity: 38.3812 cm^3
• Polarizability: 14.263684 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: <0.1 g/100 mL at 23 °C in water
• Apperance: white to light yellow crystalline
• Melting Point: 56-62 °C(lit.); 56-65°C; 60-64 °C; 60-65°C; 60-66 °C; 63-65 °C
• Boiling Point: 222-224°C; 222-224°C
• Density: 1.5 g/cm^3

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Light Sensitive/Air Sensitive/Store under Argon/Keep Cold
• RTECS: BW9280000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-33-36/38; 21/22-36/37/38; R20/21/22 R36/37/38
• Safety Statements: 26-28-36/37; 26-36/37; S26 S36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H311-H315-H319-H335; H311-H302-H332-H315-H319-H373
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P312; P280H-P305+P351+P338-P302+P352-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ~98%; ≥90% (GC); ≥99.0% (GC); 97%; 98%; 98+%
• Grade: technical
• Linear Formula: BrC6H4NH2

DETAILS

Sigma Aldrich - 16230

Packaging
25, 100 g in glass bottle

Sigma Aldrich - 100900

Packaging
100, 500 g in poly bottle
5 g in glass bottle