N-(anthracen-9-ylmethylidene)hydroxylamine

• ChemBase ID: 148288
• Molecular Formular: C15H11NO
• Molecular Mass: 221.25394
• Monoisotopic Mass: 221.08406398
• SMILES: c1ccc2c(c1)cc1ccccc1c2/C=N/O
• Canonical SMILES: O/N=C/c1c2ccccc2cc2c1cccc2
• InChI: InChI=1S/C15H11NO/c17-16-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-10,17H
• InChIKey: HLGMTCSSRBPNOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(anthracen-9-ylmethylidene)hydroxylamine
• IUPAC Traditional name: N-(anthracen-9-ylmethylidene)hydroxylamine
• Synonyms: 9-Anthraldehyde oxime, predominantly syn; 9-蒽甲醛肟，主要为顺式异构体

Database IDs

• CAS Number: 34810-13-4
• MDL Number: MFCD00012252
• PubChem SID: 162242464; 24858201
• PubChem CID: 5375740

CALCULATED PROPERTIES

• Acid pKa: 8.459058
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6715772
• LogD (pH = 7.4): 3.6379719
• Log P: 3.6741815
• Molar Refractivity: 69.3641 cm^3
• Polarizability: 28.80077 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-164 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C15H11NO

DETAILS

Sigma Aldrich - 301612

Packaging
10 g in poly bottle