1-(4-chlorophenyl)-3-methyl-1H-pyrazol-5-amine

• ChemBase ID: 144828
• Molecular Formular: C10H10ClN3
• Molecular Mass: 207.6595
• Monoisotopic Mass: 207.05632502
• SMILES: Cc1cc(n(n1)c1ccc(cc1)Cl)N
• Canonical SMILES: Clc1ccc(cc1)n1nc(cc1N)C
• InChI: InChI=1S/C10H10ClN3/c1-7-6-10(12)14(13-7)9-4-2-8(11)3-5-9/h2-6H,12H2,1H3
• InChIKey: CLORQKXFDBKDCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-(4-chlorophenyl)-5-methylpyrazol-3-amine
• Synonyms: 2-(4-Chlorophenyl)-5-methyl-2H-pyrazol-3-ylamine; 1-(4-Chlorophenyl)-3-methyl-1H-pyrazol-5-ylamine; 1-(4-chlorophenyl)-3-methyl-1H-pyrazol-5-amine; 5-Amino-1-(4-chlorophenyl)-3-methyl-1H-pyrazole; 2-(4-氯苯基)-5-甲基-2H-吡唑-3-基胺; 1-(4-氯苯)-3-甲基-1H-吡唑基-5-氨基; 5-氨基-1-(4-氯苯)-3-甲基-1H-吡唑

Database IDs

• CAS Number: 40401-39-6
• EC Number: 254-907-3
• MDL Number: MFCD03478180
• PubChem SID: 162239040; 24880683
• PubChem CID: 170301

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0430434
• LogD (pH = 7.4): 2.0546937
• Log P: 2.0548441
• Molar Refractivity: 57.7697 cm^3
• Polarizability: 22.150728 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-112 °C(lit.)
• Hydrophobicity(logP): 2.592

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/39; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C10H10ClN3

DETAILS

Sigma Aldrich - 573558

Packaging
1 g in glass bottle