1-phenyl-4,5-dihydro-1H-pyrazol-3-amine

• ChemBase ID: 12986
• Molecular Formular: C9H11N3
• Molecular Mass: 161.20374
• Monoisotopic Mass: 161.09529737
• SMILES: C1C(=NN(C1)c1ccccc1)N
• Canonical SMILES: NC1=NN(CC1)c1ccccc1
• InChI: InChI=1S/C9H11N3/c10-9-6-7-12(11-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,11)
• InChIKey: QENUTIJJGGTTPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-4,5-dihydro-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-phenyl-4,5-dihydropyrazol-3-amine
• Synonyms: 3-Amino-4,5-dihydro-1H-1-phenylpyrazole; 3-Amino-1-phenyl-2-pyrazoline; 4,5-Dihydro-1-phenyl-1H-pyrazol-3-amine; 3-Amino-4,5-dihydro-1-phenyl-1H-pyrazole; 1-phenyl-4,5-dihydro-1H-pyrazol-3-amine; 1-Phenyl-4,5-dihydro-1H-pyrazol-3-ylamine; 3-氨基-4,5-二氢-1H-1-苯基吡唑; 3-氨基-4,5-二氢-1-苯基吡唑

Database IDs

• CAS Number: 3314-35-0
• EC Number: 222-005-9
• MDL Number: MFCD00051730
• Beilstein Number: 139162
• PubChem SID: 160976293
• PubChem CID: 98736

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1777884
• LogD (pH = 7.4): 0.057771683
• Log P: 1.1270008
• Molar Refractivity: 58.2713 cm^3
• Polarizability: 18.116917 Å^3
• Polar Surface Area: 41.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-170°C; 168-172 °C

Safety Information

• Storage Warning: IRRITANT
• RTECS: UQ8910000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36; 36
• Safety Statements: 26
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319; H319
• GHS Precautionary statements: P280-P264-P305+P351+P338-P337+P313; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%; 98+%
• Empirical Formula (Hill Notation): C9H11N3

DETAILS

Sigma Aldrich - 686123

Packaging
5 g in glass bottle