3-bromoaniline

• ChemBase ID: 8496
• Molecular Formular: C6H6BrN
• Molecular Mass: 172.02254
• Monoisotopic Mass: 170.9683612
• SMILES: Brc1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)Br
• InChI: InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2
• InChIKey: DHYHYLGCQVVLOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromoaniline
• IUPAC Traditional name: M-bromoaniline
• Synonyms: 3-Bromo-benzenamine; (3-Bromophenyl)amine; (m-Bromophenyl)amine; 1-Amino-3-bromobenzene; NSC 10298; m-Aminobromobenzene; 3-Bromoaniline 98%; 3-Bromoaniline; 3-Bromoaniline; m-BROMOANILINE; 3-溴苯胺

Database IDs

• CAS Number: 591-19-5
• EC Number: 209-704-4
• MDL Number: MFCD00007757
• Beilstein Number: 742028
• PubChem SID: 24850844; 24849967; 160971803
• PubChem CID: 11562

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9078891
• LogD (pH = 7.4): 1.9130069
• Log P: 1.9130725
• Molar Refractivity: 38.3812 cm^3
• Polarizability: 14.263923 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Colourless Liquid
• Melting Point: 15-18 °C(lit.); 15-18°C; 16.8°C; 16°C
• Boiling Point: 251 °C(lit.); 251°C; 251°C; 74-75°C/1mm
• Flash Point: >110°C(230°F); 110 °C; 110°C; 230 °F
• Density: 1.58 g/mL at 25 °C(lit.); 1.580; 1.590
• Refractive Index: 1.6250; n20/D 1.625; n20/D 1.625(lit.)

Safety Information

• Storage Warning: IRRITANT-HARMFUL, TOXIC; Toxic/Harmful/Irritant/Light Sensitive/Keep Cold
• RTECS: CX9855300
• European Hazard Symbols: X; Irritant (Xi); Harmful (Xn)
• UN Number: 2810; UN2810
• 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; R:36/37/38
• Safety Statements: 26-28-36/37; 26-36/37/39; S:20-25-26-37/39
• TSCA Listed: true; 是
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302 + H312-H315-H319-H335; H311-H302-H332-H315-H319-H373
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280H-P305+P351+P338-P302+P352-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: ≥97.0% (GC); 97%; 98%
• Grade: purum
• Linear Formula: BrC6H4NH2

DETAILS

MP Biomedicals - 05205372

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 180025

Packaging
25, 100 g in glass bottle

REFERENCES

• Getlik, M., et al.: J. Med. Chem., 52, 3915 (2009)
• Chandregowda, V., et al.: Eur. J. Med. Chem., 44, 2711 (2009)