1,3-benzoxazol-2-amine

• ChemBase ID: 16107
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: n1c(oc2c1cccc2)N
• Canonical SMILES: Nc1nc2c(o1)cccc2
• InChI: InChI=1S/C7H6N2O/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9)
• InChIKey: JPBLHOJFMBOCAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzoxazol-2-amine
• IUPAC Traditional name: benzoxazole, 2-amino
• Synonyms: 1,3-benzoxazol-2-amine; 1,3-Benzoxazol-2-amine; 2-Amino-1,3-benzoxazole; 2-Benzoxazolamine; Benzooxazol-2-ylamine; 2-Aminobenzoxazole; Benzooxazol-2-ylamine; benzoxazol-2-ylamine; 2-氨基苯并噁唑; 2-苯并噁唑胺; 3,4-二甲氧基苯磺酰胺

Database IDs

• CAS Number: 4570-41-6
• EC Number: 224-952-3
• MDL Number: MFCD00182850
• Beilstein Number: 115981
• PubChem SID: 160979414
• PubChem CID: 20707

CALCULATED PROPERTIES

• Acid pKa: 13.864618
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1748914
• LogD (pH = 7.4): 1.1751856
• Log P: 1.1751895
• Molar Refractivity: 36.8968 cm^3
• Polarizability: 14.958881 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C; 128-133 °C; 129°C
• Hydrophobicity(logP): 1.088

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• RTECS: DM4500000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-52
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0%; ≥97.0% (GC); 95%; 95+%; 97%; 97.0-103.0% (NT); 98%
• Empirical Formula (Hill Notation): C7H6N2O

DETAILS

Sigma Aldrich - 734977

包装
5 g in glass bottle

Sigma Aldrich - 727598

Packaging
1 g in glass bottle