4-bromo-1,3,5-trimethyl-1H-pyrazole

• ChemBase ID: 33695
• Molecular Formular: C6H9BrN2
• Molecular Mass: 189.05306
• Monoisotopic Mass: 187.9949103
• SMILES: n1n(c(c(c1C)Br)C)C
• Canonical SMILES: Cc1nn(c(c1Br)C)C
• InChI: InChI=1S/C6H9BrN2/c1-4-6(7)5(2)9(3)8-4/h1-3H3
• InChIKey: UNTQXOJGXGRHMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1,3,5-trimethyl-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1,3,5-trimethylpyrazole
• Synonyms: 4-Bromo-1,3,5-trimethylpyrazole; 4-Bromo-1,3,5-trimethyl-1H-pyrazole; 4-Bromo-1,3,5-trimethyl-1H-pyrazole; 4-Bromo-1,3,5-trimethylpyrazole; 4-Bromo-1,3,5-trimethyl-1H-pyrazole; 4-溴-1,3,5-三甲基吡唑

Database IDs

• CAS Number: 15801-69-1
• EC Number: 000-000-0
• MDL Number: MFCD00052532
• Beilstein Number: 2371
• PubChem SID: 160997002
• PubChem CID: 519181

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4999391
• LogD (pH = 7.4): 1.5007793
• Log P: 1.50079
• Molar Refractivity: 52.3254 cm^3
• Polarizability: 15.318815 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethanol
• Apperance: White Crystalline Solid
• Melting Point: 30-32°C; 30-34 °C; 30-34 °C(lit.); 32-37°C
• Boiling Point: 101-102 °C/15 mmHg(lit.); 101-102°C/15mm
• Flash Point: 103 °C; 217.4 °F

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C6H9BrN2

DETAILS

Sigma Aldrich - 652946

Packaging
1 g in glass bottle

Sigma Aldrich - 647667

Packaging
1, 5 g in glass bottle