5-bromo-7-methyl-1H-indazole

• ChemBase ID: 21434
• Molecular Formular: C8H7BrN2
• Molecular Mass: 211.05858
• Monoisotopic Mass: 209.97926023
• SMILES: c12c([nH]nc2)c(cc(c1)Br)C
• Canonical SMILES: Brc1cc(C)c2c(c1)cn[nH]2
• InChI: InChI=1S/C8H7BrN2/c1-5-2-7(9)3-6-4-10-11-8(5)6/h2-4H,1H3,(H,10,11)
• InChIKey: OUNQFZFHLJLFAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-7-methyl-1H-indazole
• IUPAC Traditional name: 5-bromo-7-methyl-1H-indazole
• Synonyms: 5-Bromo-7-methyl-1H-indazole; 5-Bromo-7-methyl-1H-indazole; 5-溴-7-甲基-1H-吲唑

Database IDs

• CAS Number: 156454-43-2
• MDL Number: MFCD03990484
• PubChem SID: 160984741
• PubChem CID: 1382033

CALCULATED PROPERTIES

• Acid pKa: 12.316229
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5784323
• LogD (pH = 7.4): 2.578476
• Log P: 2.5784817
• Molar Refractivity: 48.7371 cm^3
• Polarizability: 19.113535 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 180 °C; 180-186 °C; 183-186°C; 184-185°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 97%; 98%
• Empirical Formula (Hill Notation): C8H7BrN2

DETAILS

Sigma Aldrich - 700967

Packaging
250 mg in glass bottle