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

• ChemBase ID: 42755
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: c1c(noc1N)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(c1)N
• InChI: InChI=1S/C9H7ClN2O/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5H,11H2
• InChIKey: KRQFEURBUJROHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-(4-chlorophenyl)-1,2-oxazol-5-amine
• Synonyms: 3-(4-chlorophenyl)isoxazol-5-amine; 3-(4-Chlorophenyl)isoxazol-5-amine; 5-Amino-3-(4-chlorophenyl)isoxazole; 3-(4-Chlorophenyl)-5-isoxazolamine; 5-Amino-3-(4-chlorophenyl)isoxazole; 5-氨基-3-(4-氯苯基)异噁唑

Database IDs

• CAS Number: 33866-48-7
• MDL Number: MFCD01569450
• PubChem SID: 162047518; 24883362
• PubChem CID: 2104062

CALCULATED PROPERTIES

• Acid pKa: 15.772864
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2351766
• LogD (pH = 7.4): 2.2352753
• Log P: 2.2352767
• Molar Refractivity: 51.0227 cm^3
• Polarizability: 20.259192 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 165 °C; 162-165°C; 163-167 °C(lit.); 164 - 166°C
• Hydrophobicity(logP): 2.596

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
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: >95%; 95%; 97%
• Empirical Formula (Hill Notation): C9H7ClN2O

DETAILS

Sigma Aldrich - 644943

Packaging
1, 5 g in glass bottle