3-(4-bromophenyl)-1H-pyrazol-5-amine

• ChemBase ID: 41768
• Molecular Formular: C9H8BrN3
• Molecular Mass: 238.08392
• Monoisotopic Mass: 236.99015927
• SMILES: c1c(n[nH]c1N)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1n[nH]c(c1)N
• InChI: InChI=1S/C9H8BrN3/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5H,(H3,11,12,13)
• InChIKey: FTCWIBNIYIEHDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(4-bromophenyl)-2H-pyrazol-3-amine
• Synonyms: 3-(4-Bromophenyl)-1H-pyrazol-5-amine; 5-Amino-3-(4-bromophenyl)-1H-pyrazole; 3-(4-Bromophenyl)-1H-pyrazol-5-amine; 5-(4-Bromophenyl)-2H-pyrazol-3-amine; 5-Amino-3-(4-bromophenyl)-1H-pyrazole; 5-Amino-3-(4-bromophenyl)pyrazole; 5-(4-BROMOPHENYL)-2H-PYRAZOL-3-YLAMINE; 5-氨基-3-(4-溴苯基)-1H-吡唑; 5-(4-溴苯)-2H-3-氨基吡唑

Database IDs

• CAS Number: 78583-82-1
• MDL Number: MFCD00558911
• PubChem SID: 24883480; 162046531
• PubChem CID: 780878

CALCULATED PROPERTIES

• Polarizability: 21.923788 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.288833
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3348114
• LogD (pH = 7.4): 2.3395622
• Log P: 2.3396232
• Molar Refractivity: 56.0861 cm^3

PROPERTIES

Physical Property

• Melting Point: 172 - 174 °C; 172-174°C; 172-176 °C(lit.); 174-176°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36; 26-36/37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H335-H318; H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: > 95%; >95%; 97%; 98%
• Empirical Formula (Hill Notation): C9H8BrN3

DETAILS

Sigma Aldrich - 646733

Packaging
1, 5 g in glass bottle