4-bromo-1-methyl-1H-pyrazole

• ChemBase ID: 33678
• Molecular Formular: C4H5BrN2
• Molecular Mass: 160.9999
• Monoisotopic Mass: 159.96361017
• SMILES: n1n(cc(c1)Br)C
• Canonical SMILES: Cn1cc(cn1)Br
• InChI: InChI=1S/C4H5BrN2/c1-7-3-4(5)2-6-7/h2-3H,1H3
• InChIKey: IXJSDKIJPVSPKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-methyl-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1-methylpyrazole
• Synonyms: 4-Bromo-1-methyl-1H-pyrazole 97%; 4-Bromo-1-methyl-1H-pyrazole; 1-Methyl-4-bromopyrazole; 4-Bromo-1-methyl-1H-pyrazole; 1-甲基-4-溴吡唑; 4-溴-1-甲基-1H-吡唑

Database IDs

• CAS Number: 15803-02-8
• MDL Number: MFCD02179565
• PubChem SID: 160996985
• PubChem CID: 167433

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1698333
• LogD (pH = 7.4): 1.1698582
• Log P: 1.1698585
• Molar Refractivity: 42.5842 cm^3
• Polarizability: 11.873081 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 185-188 °C/760 mmHg; 185-188°C
• Flash Point: 199.4 °F; 93 °C; 93.3°C
• Density: 1.558; 1.558 g/mL at 25 °C
• Refractive Index: 1.5310; n20/D 1.531
• Hydrophobicity(logP): 1.213

Safety Information

• Storage Warning: IRRITANT; Irritant/Corrosive/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C4H5BrN2

DETAILS

Sigma Aldrich - 696455

Packaging
5, 25 g in glass bottle