1-azido-3-bromobenzene

• ChemBase ID: 143589
• Molecular Formular: C6H4BrN3
• Molecular Mass: 198.02006
• Monoisotopic Mass: 196.95885914
• SMILES: c1cc(cc(c1)Br)N=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=Nc1cccc(c1)Br
• InChI: InChI=1S/C6H4BrN3/c7-5-2-1-3-6(4-5)9-10-8/h1-4H
• InChIKey: KLKGUBBTVRHUGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azido-3-bromobenzene
• IUPAC Traditional name: 1-azido-3-bromobenzene
• Synonyms: 3-Bromophenyl azide solution; 1-Azido-3-bromobenzene solution; 1-azido-3-bromobenzene

Database IDs

• CAS Number: 2101-89-5
• MDL Number: MFCD09040602
• Beilstein Number: 2044137
• PubChem SID: 162237807
• PubChem CID: 560794

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0483224
• LogD (pH = 7.4): 3.0483224
• Log P: 3.162368
• Molar Refractivity: 43.9684 cm^3
• Polarizability: 15.471914 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: -27.4 °F; -33 °C
• Hydrophobicity(logP): 3.672

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• German water hazard class: 3
• Risk Statements: 11-38-39/23/24/25
• Safety Statements: 16
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H372
• GHS Precautionary statements: P210-P305 + P351 + P338-P314
• Storage Temperature: -20°C

Product Information

• Purity: ≥95.0% (HPLC); 95%
• Concentration: ~0.5 M in tert-butyl methyl ether
• Impurities: ≤2.0% water
• Empirical Formula (Hill Notation): C6H4BrN3

DETAILS

Sigma Aldrich - 779083

Application
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