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

• ChemBase ID: 26665
• Molecular Formular: C8H6ClN3O
• Molecular Mass: 195.60574
• Monoisotopic Mass: 195.01993951
• SMILES: c1(oc(nn1)N)c1c(Cl)cccc1
• Canonical SMILES: Nc1nnc(o1)c1ccccc1Cl
• InChI: InChI=1S/C8H6ClN3O/c9-6-4-2-1-3-5(6)7-11-12-8(10)13-7/h1-4H,(H2,10,12)
• InChIKey: VVKFAXPORKOLTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2138-98-9
• MDL Number: MFCD00469199
• PubChem SID: 160989972; 24884638
• PubChem CID: 3694323

CALCULATED PROPERTIES

• Acid pKa: 12.7098255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4388244
• LogD (pH = 7.4): 1.4388225
• Log P: 1.4388245
• Molar Refractivity: 61.0637 cm^3
• Polarizability: 18.77532 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-169 °C
• Partition Coefficient: 2.814

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-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: 93%; 97%
• Empirical Formula (Hill Notation): C8H6ClN3O

DETAILS

Sigma Aldrich - 663425

Packaging
1, 10 g in glass bottle