(E)-N-(2H-1,3-benzodioxol-5-ylmethylidene)hydroxylamine

• ChemBase ID: 86138
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: N(=C\c1cc2c(cc1)OCO2)/O
• Canonical SMILES: O/N=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C8H7NO3/c10-9-4-6-1-2-7-8(3-6)12-5-11-7/h1-4,10H,5H2
• InChIKey: VDAJDWUTRXNYMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-(2H-1,3-benzodioxol-5-ylmethylidene)hydroxylamine; N-(2H-1,3-benzodioxol-5-ylmethylidene)hydroxylamine
• IUPAC Traditional name: (E)-N-(2H-1,3-benzodioxol-5-ylmethylidene)hydroxylamine; N-(2H-1,3-benzodioxol-5-ylmethylidene)hydroxylamine
• Synonyms: 1,3-Benzodioxole-5-carboxaldoxime; 3,4-(Methylenedioxy)benzaldoxime; Piperonaldoxime; Piperonaldoxime; 3,4-Methylenedioxybenzaldehyde oxime; 胡椒醛肟

Database IDs

• CAS Number: 2089-36-3
• MDL Number: MFCD00016905
• Beilstein Number: 83661
• PubChem SID: 162073254
• PubChem CID: 6861467

CALCULATED PROPERTIES

• Acid pKa: 7.844216
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3163774
• LogD (pH = 7.4): 1.1856744
• Log P: 1.3184614
• Molar Refractivity: 42.2306 cm^3
• Polarizability: 16.078257 Å^3
• Polar Surface Area: 51.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-116°C

Safety Information

• RTECS: TO1950000
• TSCA Listed: 否
• GHS Hazard statements: H303
• GHS Precautionary statements: P312

Product Information

• Purity: 99%