5-(4-chlorophenyl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 34963
• Molecular Formular: C8H6ClN3O
• Molecular Mass: 195.60574
• Monoisotopic Mass: 195.01993951
• SMILES: o1c(nnc1N)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nnc(o1)N
• InChI: InChI=1S/C8H6ClN3O/c9-6-3-1-5(2-4-6)7-11-12-8(10)13-7/h1-4H,(H2,10,12)
• InChIKey: ZMWWZXSPDQIWAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(4-chlorophenyl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(4-Chlorophenyl)-1,3,4-oxadiazol-2-amine; 5-(4-Chlorophenyl)-1,3,4-oxadiazol-2-amine; 1-(5-Amino-1,3,4-oxadiazol-2-yl)-4-chlorobenzene; 2-Amino-5-(4-chlorophenyl)-1,3,4-oxadiazole 97%; 2-Amino-5-(4-chlorophenyl)-1,3,4-oxadiazole; 5-(4-Chloro-phenyl)-[1,3,4]oxadiazol-2-ylamine; 2-氨基-5-(4-氯苯基)-1,3,4-噁二唑

Database IDs

• CAS Number: 2138-98-9; 33621-61-3; 28004-62-8
• MDL Number: MFCD00461380
• PubChem SID: 24884634; 160998270
• PubChem CID: 356899

CALCULATED PROPERTIES

• Acid pKa: 12.925962
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4388243
• LogD (pH = 7.4): 1.4388233
• Log P: 1.4388245
• Molar Refractivity: 61.0637 cm^3
• Polarizability: 18.759792 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 °C (dec.); 245(dec.)°C; 260 - 262°C
• Partition Coefficient: 2.816
• Hydrophobicity(logP): 1.394

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319
• GHS Precautionary statements: 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: 95%; 95+%
• Empirical Formula (Hill Notation): C8H6ClN3O

DETAILS

Sigma Aldrich - 663387

Packaging
1, 10 g in glass bottle