5-bromo-1-methyl-1H-imidazole

• ChemBase ID: 64204
• Molecular Formular: C4H5BrN2
• Molecular Mass: 160.9999
• Monoisotopic Mass: 159.96361017
• SMILES: n1(c(cnc1)Br)C
• Canonical SMILES: Cn1cncc1Br
• InChI: InChI=1S/C4H5BrN2/c1-7-3-6-2-4(7)5/h2-3H,1H3
• InChIKey: HATLLUIOEIXWGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-methyl-1H-imidazole
• IUPAC Traditional name: 5-bromo-1-methylimidazole
• Synonyms: 5-Bromo-1-methyl-1H-imidazole; 5-Bromo-1-methyl-1H-imidazole; 5-bromo-1-methylimidazole; 5-溴-1-甲基-1H-咪唑

Database IDs

• CAS Number: 1003-21-0
• MDL Number: MFCD01632218
• PubChem SID: 162029943; 24880433
• PubChem CID: 1515258

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.2634493
• LogD (pH = 7.4): 0.5402475
• Log P: 0.54756
• Molar Refractivity: 31.3143 cm^3
• Polarizability: 11.914635 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-41°C; 40-44 °C(lit.)
• Boiling Point: 120°C/15mm
• Flash Point: 179.6 °F; 82 °C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C4H5BrN2

DETAILS

Sigma Aldrich - 568279

Packaging
5, 25 g in glass bottle