CAS 98700-50-6|5-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde|5-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde|5-Methyl-1-phenyl-1H-pyrazole-4-carboxaldehyde|5-methyl-1-phenylpyrazole-4-carbaldehyde|5-Met...

Molecular Formula

C₁₁H₁₀N₂O

Molecular Mass

186.2099

Exact Mass

186.07931295

InChI

InChI=1S/C11H10N2O/c1-9-10(8-14)7-12-13(9)11-5-3-2-4-6-11/h2-8H,1H3

InChIKey

IIEFFVFWBUGUTI-UHFFFAOYSA-N

Canonic Smiles

O=Cc1cnn(c1C)c1ccccc1

Isomeric Smiles

n1(c2ccccc2)ncc(c1C)C=O

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.9710975

LogD (pH = 7.4)

1.9711276

Log P

1.971128

Molar Refractivity

56.1534

Polarizability

21.073288

Polar Surface Area

34.89

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

2776437

Synonyms

5-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde5-Methyl-1-phenyl-1H-pyrazole-4-carboxaldehyde5-Methyl-1-phenyl-4-pyrazolecarboxaldehyde5-Methyl-1-phenyl-1H-pyrazole-4-carboxaldehyde4-Formyl-5-methyl-1-phenylpyrazole

IUPAC Traditional name

5-methyl-1-phenylpyrazole-4-carbaldehyde

IUPAC name

5-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde

CAS Number

98700-50-6

MDL Number

MFCD02681920

PubChem SID

162067767

Safety Information

Storage Warning

Irritant

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

GHS Hazard statements

H302

Risk Statements

European Hazard Symbols

Harmful (Xn)

MSDS Link

Download link

GHS Signal Word

Warning

German water hazard class

Product Information

Purity

97%

Empirical Formula (Hill Notation)

C11H10N2O

Physical Property

Melting Point

73-78 °C

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Sigma Aldrich

732486

Packaging
250 mg in glass bottle
Application
Reactant for:
• Synthesis of (aminomethyl)pyrazoles by reductive amination as Smoothened antagonists for hair inhibition1
• Synthesis of ORL1 receptor antagonists based on N-biarylmethyl spiropiperidine2
• Preparation of pharmacologically active dialkylamino(phenyl-1H-pyrazolyl)butanols3

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