3-chloro-1H-indazole

• ChemBase ID: 67375
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: [nH]1nc(c2ccccc12)Cl
• Canonical SMILES: Clc1n[nH]c2c1cccc2
• InChI: InChI=1S/C7H5ClN2/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4H,(H,9,10)
• InChIKey: QPHAGNNWDZSKJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1H-indazole; 3-chloro-2H-indazole
• IUPAC Traditional name: 3-chloro-1H-indazole; 3-chloro-2H-indazole
• Synonyms: 3-Chloro-1H-indazole; 3-Chloroindazole; 3-氯吲唑

Database IDs

• CAS Number: 29110-74-5
• EC Number: 249-444-9
• MDL Number: MFCD00067527
• PubChem SID: 24860297; 162033110
• PubChem CID: 95894

CALCULATED PROPERTIES

• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 11.62956
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1205285
• LogD (pH = 7.4): 2.1205046
• Log P: 2.1205297
• Molar Refractivity: 41.9392 cm^3
• Polarizability: 16.58927 Å^3
• Polar Surface Area: 28.68 Å^2

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C; 148-150°C; 149 °C (subl.)(lit.)
• Hydrophobicity(logP): 2.562

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H5ClN2

DETAILS

Sigma Aldrich - 335207

Packaging
25 g in glass bottle
5 g in poly bottle