1,3-benzoxazol-6-amine

• ChemBase ID: 40819
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: n1coc2c1ccc(c2)N
• Canonical SMILES: Nc1ccc2c(c1)ocn2
• InChI: InChI=1S/C7H6N2O/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2
• InChIKey: ZJYIRVSPPOOPCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzoxazol-6-amine
• IUPAC Traditional name: 1,3-benzoxazol-6-amine
• Synonyms: 1,3-Benzoxazol-6-amine; 6-Amino-1,3-benzoxazole; 6-Amino-benzoxazole; Benzoxazol-6-amine; 6-Aminobenzoxazole; Benzo[d]oxazol-6-amine; 1,3-Benzoxazol-6-amine

Database IDs

• CAS Number: 177492-52-3
• MDL Number: MFCD03791187
• PubChem SID: 162045582
• PubChem CID: 584120

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.49054843
• LogD (pH = 7.4): 0.49093452
• Log P: 0.49093944
• Molar Refractivity: 37.4235 cm^3
• Polarizability: 14.958034 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97 °C; 95-97°C; 95-97°C

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: Air Sensitive; Harmful/Irritant; IRRITANT
• European Hazard Symbols: X
• Risk Statements: 20/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: >95%; >97%; 95%; 97%