4-(4-bromophenyl)-3-methyl-1,2-oxazol-5-amine

• ChemBase ID: 142703
• Molecular Formular: C10H9BrN2O
• Molecular Mass: 253.09526
• Monoisotopic Mass: 251.98982492
• SMILES: Cc1c(c(on1)N)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1c(N)onc1C
• InChI: InChI=1S/C10H9BrN2O/c1-6-9(10(12)14-13-6)7-2-4-8(11)5-3-7/h2-5H,12H2,1H3
• InChIKey: SVGWXNYOUNBVGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)-3-methyl-1,2-oxazol-5-amine
• IUPAC Traditional name: 4-(4-bromophenyl)-3-methyl-1,2-oxazol-5-amine
• Synonyms: 4-(4-Bromophenyl)-3-methylisoxazole-5-yl amine; 5-Amino-4-(4-bromophenyl)-3-methylisoxazole; 4-(4-溴苯基)-3-甲基异噁唑-5-基胺; 5-氨基-4-(4-溴苯基)-3-甲基异噁唑

Database IDs

• CAS Number: 925007-46-1
• MDL Number: MFCD08446438
• PubChem SID: 162236929
• PubChem CID: 43158063

CALCULATED PROPERTIES

• Acid pKa: 16.038715
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1449742
• LogD (pH = 7.4): 2.1454978
• Log P: 2.1455045
• Molar Refractivity: 58.8042 cm^3
• Polarizability: 22.901466 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-126 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H9BrN2O

DETAILS

Sigma Aldrich - 708402

Packaging
1 g in glass bottle