3-chloro-1H-indazole-5-carbaldehyde

• ChemBase ID: 142546
• Molecular Formular: C8H5ClN2O
• Molecular Mass: 180.5911
• Monoisotopic Mass: 180.00904047
• SMILES: c1cc2c(cc1C=O)c(n[nH]2)Cl
• Canonical SMILES: Clc1n[nH]c2c1cc(C=O)cc2
• InChI: InChI=1S/C8H5ClN2O/c9-8-6-3-5(4-12)1-2-7(6)10-11-8/h1-4H,(H,10,11)
• InChIKey: PQBPTICJDNOFJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1H-indazole-5-carbaldehyde
• IUPAC Traditional name: 3-chloro-1H-indazole-5-carbaldehyde
• Synonyms: 3-Chloro-1H-indazole-5-carbaldehyde; 3-Chloro-1H-indazole-5-carboxaldehyde; 3-氯-1H-吲唑-5-甲醛

Database IDs

• CAS Number: 1086391-03-8
• MDL Number: MFCD11499014
• PubChem SID: 162236774
• PubChem CID: 45790262

CALCULATED PROPERTIES

• Acid pKa: 12.726537
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8330313
• LogD (pH = 7.4): 1.8330299
• Log P: 1.8330319
• Molar Refractivity: 48.5232 cm^3
• Polarizability: 18.489021 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-195 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H5ClN2O

DETAILS

Sigma Aldrich - 708119

Packaging
1 g in glass bottle
250 mg in glass bottle