1H-indazole-6-carbonitrile

• ChemBase ID: 63157
• Molecular Formular: C8H5N3
• Molecular Mass: 143.1454
• Monoisotopic Mass: 143.04834718
• SMILES: n1[nH]c2cc(C#N)ccc2c1
• Canonical SMILES: N#Cc1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C8H5N3/c9-4-6-1-2-7-5-10-11-8(7)3-6/h1-3,5H,(H,10,11)
• InChIKey: QVGRVWCYOJDNQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indazole-6-carbonitrile
• IUPAC Traditional name: 1H-indazole-6-carbonitrile
• Synonyms: 1H-Indazole-6-carbonitrile; 6-Cyano-1H-indazole; 6-Cyano-1H-indazole; 6-氰基-1H-吲唑

Database IDs

• CAS Number: 141290-59-7
• MDL Number: MFCD04973398
• PubChem SID: 162028896
• PubChem CID: 422529

CALCULATED PROPERTIES

• Acid pKa: 10.186018
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1523778
• LogD (pH = 7.4): 1.1517107
• Log P: 1.1524038
• Molar Refractivity: 41.7947 cm^3
• Polarizability: 16.490068 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-135 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: >95%; 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C8H5N3

DETAILS

Sigma Aldrich - 717118

Packaging
1 g in glass bottle