5-amino-1-(2-chlorophenyl)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 142383
• Molecular Formular: C10H7ClN4
• Molecular Mass: 218.64238
• Monoisotopic Mass: 218.03592392
• SMILES: c1ccc(c(c1)n1c(c(cn1)C#N)N)Cl
• Canonical SMILES: N#Cc1cnn(c1N)c1ccccc1Cl
• InChI: InChI=1S/C10H7ClN4/c11-8-3-1-2-4-9(8)15-10(13)7(5-12)6-14-15/h1-4,6H,13H2
• InChIKey: FAKNEJZRRRHJEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(2-chlorophenyl)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-1-(2-chlorophenyl)pyrazole-4-carbonitrile
• Synonyms: 5-Amino-1-(2-chlorophenyl)-4-cyano-1H-pyrazole; 5-Amino-1-(2-chlorophenyl)-1H-pyrazole-4-carbonitrile; 5-amino-1-(2-chlorophenyl)-1H-pyrazole-4-carbonitrile; 5-氨基-1-(2-氯苯基)-1H-吡唑-4-甲腈; 5-氨基-1-(2-氯苯基)-1H-吡唑-4-腈

Database IDs

• CAS Number: 64096-89-5
• MDL Number: MFCD00128297
• PubChem SID: 162236613; 24884421
• PubChem CID: 12366038

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7794284
• LogD (pH = 7.4): 1.7795684
• Log P: 1.7795702
• Molar Refractivity: 58.8998 cm^3
• Polarizability: 22.259466 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-140 °C; 136-140°C

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38; 22-36-43
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335; H301-H317-H318
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C10H7ClN4

DETAILS

Sigma Aldrich - 659371

Packaging
1, 5 g in glass bottle