3-bromo-1-methyl-1H-indazole

• ChemBase ID: 143136
• Molecular Formular: C8H7BrN2
• Molecular Mass: 211.05858
• Monoisotopic Mass: 209.97926023
• SMILES: Cn1c2ccccc2c(n1)Br
• Canonical SMILES: Cn1nc(c2c1cccc2)Br
• InChI: InChI=1S/C8H7BrN2/c1-11-7-5-3-2-4-6(7)8(9)10-11/h2-5H,1H3
• InChIKey: NRDWKILCVWZZDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-methyl-1H-indazole
• IUPAC Traditional name: 3-bromo-1-methylindazole
• Synonyms: N-Methyl-3-bromoindazole; 3-Bromo-1-methylindazole; 3-溴-1-甲基吲唑

Database IDs

• CAS Number: 326474-67-3
• MDL Number: MFCD12923368
• PubChem SID: 162237358
• PubChem CID: 22419368

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.394258
• LogD (pH = 7.4): 2.3942585
• Log P: 2.3942585
• Molar Refractivity: 59.7541 cm^3
• Polarizability: 19.176472 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-40 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H7BrN2

DETAILS

Sigma Aldrich - 717215

Packaging
1 g in glass bottle